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

• ChemBase编号: 559910
• 分子式: C25H25ClN2O3S
• 平均质量: 468.9956
• 单一同位素质量: 468.12744135
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2c(Cl)cccc2)cccc1)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccccc1Cl)C)C
• InChI: InChI=1S/C25H25ClN2O3S/c1-16-14-21(29)24(25(30)27(2)12-13-31-3)20-15-23(17-8-4-5-9-18(17)26)32-22-11-7-6-10-19(22)28(16)20/h4-11,14,23H,12-13,15H2,1-3H3
• InChIKey: LDHLIKBYPYVASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-chlorophenyl)-N-(2-methoxyethyl)-N,15-dimethyl-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-(2-methoxyethyl)-N,15-dimethyl-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-(2-methoxyethyl)-N,11-dimethyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.323982
• LogD (pH = 7.4): 4.323982
• Log P: 4.323982
• 摩尔折射率: 133.8739 cm^3
• 极化性: 49.941364 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.53
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4