C42H39N3O8 Akanikwanga
IiPropati zoMzimba eziPhambili | Ixabiso | Imeko |
Ubunzima beMolekyuli | 713.78 | - |
Ukuxinana (Kuqikelelwe) | 1.315±0.06 g/cm3 | Ubushushu: 20 °C; Cinezela: 760 Torr |
pKa (Kuxelwe kwangaphambili) | 8.23±0.10 | Eyona Temp iAcidic Temp: 25 °C |
Uncumo lweCanonical O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(COC(C=5C=CC=CC5)(C6=CC=C(OC )C=C6)C7=CC=C(OC)C=C7)C(O)C4
Isomeric UNCUMA
C(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(NCC=3C4=C(C=CC3)C=CC=C4)=O)C (=O)NC2=O)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C 7=CC=CC=C7
InChi
InChI=1S/C42H39N3O8/c1-50-32-19-15-30(16-20-32)42(29-12-4-3-5 -13-29,31-17-21-33(51-2)22-18-31)52-26-37-36(46)23-38(53-37)4 5-25-35(40(48)44-41(45)49)39(47)43-24-28-11-8-10-27-9-6-7-14-34(27)28/ h3-22,25,36-38,46H,23-24,26H2,1-2H3,(H,43,47) (H,44,48,49)/t36-,37+,38+/m0/s1
Isitshixo se-InchI
HDUMRQQRYJOBFS-YXWIYCFSA-N
Iipropati ezikhoyo |
Ibhayoloji |
Iipropati ezikhoyo |
Ikhemikhali |
Ukuxinana |
Lipinski |
Ulwakhiwo oluNxulumeneyo |
Ibhayoloji
Ipropati | Ixabiso | Imeko | Umthombo |
I-Bioconcentration Factor | 41700 | pH 1; Ubushushu: 25 °C | (1) ACD |
I-Bioconcentration Factor | 41700 | pH 2; Ubushushu: 25 °C | (1) ACD |
I-Bioconcentration Factor | 41700 | pH 3; Ubushushu: 25 °C | (1) ACD |
I-Bioconcentration Factor | 41700 | pH 4; Ubushushu: 25 °C | (1) ACD |
I-Bioconcentration Factor | 41700 | pH 5; Ubushushu: 25 °C | (1) ACD |
I-Bioconcentration Factor | 41200 | pH 6; Ubushushu: 25 °C | (1) ACD |
I-Bioconcentration Factor | 36900 | pH 7; Ubushushu: 25 °C | (1) ACD |
I-Bioconcentration Factor | 18100 | pH 8; Ubushushu: 25 °C | (1) ACD |
I-Bioconcentration Factor | 3290 | pH 9; Ubushushu: 25 °C | (1) ACD |
I-Bioconcentration Factor | 718 | pH 10; Ubushushu: 25 °C | (1) ACD |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
Ikhemikhali
Ipropati | Ixabiso | Imeko | Umthombo |
Koc | 70600 | pH 1; Ubushushu: 25 °C | (1) ACD |
Koc | 70600 | pH 2; Ubushushu: 25 °C | (1) ACD |
Koc | 70600 | pH 3; Ubushushu: 25 °C | (1) ACD |
Koc | 70600 | pH 4; Ubushushu: 25 °C | (1) ACD |
Koc | 70500 | pH 5; Ubushushu: 25 °C | (1) ACD |
Koc | 69700 | pH 6; Ubushushu: 25 °C | (1) ACD |
Koc | 62400 | pH 7; Ubushushu: 25 °C | (1) ACD |
Koc | 30600 | pH 8; Ubushushu: 25 °C | (1) ACD |
Koc | 5560 | pH 9; Ubushushu: 25 °C | (1) ACD |
Koc | 1210 | pH 10; Ubushushu: 25 °C | (1) ACD |
logD | 6.38 | pH 1; Ubushushu: 25 °C | (1) ACD |
logD | 6.38 | pH 2; Ubushushu: 25 °C | (1) ACD |
logD | 6.38 | pH 3; Ubushushu: 25 °C | (1) ACD |
Ipropati | Ixabiso | Imeko | Umthombo |
logD | 6.38 | pH 4; Ubushushu: 25 °C | (1) ACD |
logD | 6.38 | pH 5; Ubushushu: 25 °C | (1) ACD |
logD | 6.38 | pH 6; Ubushushu: 25 °C | (1) ACD |
logD | 6.33 | pH 7; Ubushushu: 25 °C | (1) ACD |
logD | 6.02 | pH 8; Ubushushu: 25 °C | (1) ACD |
logD | 5.28 | pH 9; Ubushushu: 25 °C | (1) ACD |
logD | 4.62 | pH 10; Ubushushu: 25 °C | (1) ACD |
logP | 6.382±0.644 | Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kweMass Intrinsic | 5.1 x 10-7 g/L | Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kobuninzi | 5.1 x 10-7 g/L | pH 1; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kobuninzi | 5.1 x 10-7 g/L | pH 2; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kobuninzi | 5.1 x 10-7 g/L | pH 3; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kobuninzi | 5.1 x 10-7 g/L | pH 4; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kobuninzi | 5.1 x 10-7 g/L | pH 5; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kobuninzi | 5.1 x 10-7 g/L | pH 6; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kobuninzi | 5.7 x 10-7 g/L | pH 7; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kobuninzi | 1.1 x 10-6 g/L | pH 8; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kobuninzi | 6.4 x 10-6 g/L | pH 9; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kobuninzi | 2.9 x 10-5 g/L | pH 10; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kobuninzi | 5.7 x 10-7 g/L | Amanzi angaphazanyiswanga pH 7.00; Ubushushu: 25 °C | (1) ACD |
I-Molar Intrinsic Solubility | 7.1 x 10-10 mol/L | Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kweMolar | 7.1 x 10-10 mol/L | pH 1; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kweMolar | 7.1 x 10-10 mol/L | pH 2; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kweMolar | 7.1 x 10-10 mol/L | pH 3; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kweMolar | 7.1 x 10-10 mol/L | pH 4; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kweMolar | 7.1 x 10-10 mol/L | pH 5; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kweMolar | 7.2 x 10-10 mol/L | pH 6; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kweMolar | 8.0 x 10-10 mol/L | pH 7; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kweMolar | 1.6 x 10-9 mol/L | pH 8; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kweMolar | 9.0 x 10-9 mol/L | pH 9; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kweMolar | 4.1 x 10-8 mol/L | pH 10; Ubushushu: 25 °C | (1) ACD |
Ukunyibilika kweMolar | 8.0 x 10-10 mol/L | Amanzi angaphazanyiswanga pH 7.00; Ubushushu: 25 °C | (1) ACD |
Ipropati | Ixabiso | Imeko | Umthombo |
Ubunzima beMolekyuli | 713.78 | ||
pKa | 8.23±0.10 | Eyona Temp iAcidic Temp: 25 °C | (1) ACD |
pKa | -1.90±0.20 | Eyona Tempile iSiseko: 25 °C | (1) ACD |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
Ukuxinana
Ipropati | Ixabiso | Imeko | Umthombo |
Ukuxinana | 1.315±0.06 g/cm3 | Ubushushu: 20 °C; Cinezela: 760 Torr | (1) ACD |
Umthamo weMolar | 542.7±3.0 cm3/mol | Ubushushu: 20 °C; Cinezela: 760 Torr | (1) ACD |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
Lipinski
Ipropati | Ixabiso | Imeko | Umthombo |
Iibhondi eziGuquguqukayo ngokukhululekileyo | 13 | (1) ACD | |
H Abamkeli | 11 | (1) ACD | |
H Abaxhasi | 3 | (1) ACD | |
H Umnikeli/uMamkeli Isambuku | 14 | (1) ACD | |
logP | 6.382±0.644 | Ubushushu: 25 °C | (1) ACD |
Ubunzima beMolekyuli | 713.78 |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
Ulwakhiwo oluNxulumeneyo
Ipropati | Ixabiso | Imeko | Umthombo |
Indawo yePolar Surface | 136 A2 | (1) ACD |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
ISpectra ekhoyo
1H NMR
13C NMR