9-(2-chlorophenyl)-N,N,15-trimethyl-13-oxo-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 838027
• 分子式: C23H21ClN2O2S
• 平均质量: 424.94304
• 单一同位素质量: 424.1012266
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2c(Cl)cccc2)cccc1)C(=O)N(C)C
• Canonical SMILES: Clc1ccccc1C1Sc2ccccc2n2c(C1)c(c(=O)cc2C)C(=O)N(C)C
• InChI: InChI=1S/C23H21ClN2O2S/c1-14-12-19(27)22(23(28)25(2)3)18-13-21(15-8-4-5-9-16(15)24)29-20-11-7-6-10-17(20)26(14)18/h4-12,21H,13H2,1-3H3
• InChIKey: OPWRUJSHVXKELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-chlorophenyl)-N,N,15-trimethyl-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC传统名: 9-(2-chlorophenyl)-N,N,15-trimethyl-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: 6-(2-chlorophenyl)-N,N,11-trimethyl-9-oxo-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3709574
• LogD (pH = 7.4): 4.3709574
• Log P: 4.3709574
• 摩尔折射率: 122.8304 cm^3
• 极化性: 45.56212 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -5.46
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2