C42H39N3O8 Tsis Tau Txais
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 713.78 ib | - |
| Ceev (Predicted) | 1.315 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 8.23 ± 0.10 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(COC=5C=CC=CC5)(C6=CC=C(OC) )C=C6)C7=CC=C(OC)C=C7)C(O)C4
Isomeric SMILES
C(OC[C@H]1O[C@H]1O[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/c1-50-32-19-19-15-30(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
InChI Key
HDUMRQQRYJOBFS-YXWIYCFASA-N
| Cov khoom muaj |
| Tshuaj lom neeg |
| Cov khoom muaj |
| Tshuaj |
| Qhov ntom |
| Lipinski |
| Cov qauv ntsig txog |
Tshuaj lom neeg
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 41700 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 41700 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 41700 ib | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 41700 ib | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 41700 ib | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 4 1200 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3 6900 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 18100 Nws | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | ib 3290 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 718 ib | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tshuaj
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 7 0600 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 7 0600 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 7 0600 | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 7 0600 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 7 0500 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 6 9700 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 6 2400 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 3 0600 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 5 560 | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 1210 | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 6.38 ib | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 6.38 ib | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 6.38 ib | pH 3; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | 6.38 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 6.38 ib | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 6.38 ib | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 6.33 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 6.02 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 5.28 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 4.62 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 6.382 ± 0.644 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 5.1 x 10-7 g/L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.1 x 10-7 g/L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.1 x 10-7 g/L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.1 x 10-7 g/L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.1 x 10-7 g/L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.1 x 10-7 g/L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.1 x 10-7 g/L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.7 x 10-7 g/L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.1 x 10-6 g/L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 6.4 x 10-6 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.9 x 10-5 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.7 x 10-7 g/L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 7.1 x 10-10 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.2 x 10-10 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 8.0 x 10-10 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-9 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 9.0 x 10-9 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.1 x 10-8 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 8.0 x 10-10 mol / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molecular Luj | 713.78 ib | ||
| pKa | 8.23 ± 0.10 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | -1.90 ± 0.20 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Qhov ntom
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.315 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 542.7 ± 3.0 cm3 / mol | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 13 | (1) ACD | |
| H Txais | 11 | (1) ACD | |
| H Pub | 3 | (1) ACD | |
| H Pub/Acceptor Sum | 14 | (1) ACD | |
| logP | 6.382 ± 0.644 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 713.78 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Polar Surface Area | 136 A2 | (1) ACD | |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
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