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

• ChemBase编号: 861136
• 分子式: C26H25ClN2O3S
• 平均质量: 481.0063
• 单一同位素质量: 480.12744135
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2ccccc2)cc(cc1)Cl)C(=O)N(C1CCOC1)C
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)N(C1COCC1)C)c1ccccc1
• InChI: InChI=1S/C26H25ClN2O3S/c1-16-12-22(30)25(26(31)28(2)19-10-11-32-15-19)21-14-23(17-6-4-3-5-7-17)33-24-13-18(27)8-9-20(24)29(16)21/h3-9,12-13,19,23H,10-11,14-15H2,1-2H3
• InChIKey: YRAFLEUSHVDTMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N,15-dimethyl-13-oxo-N-(oxolan-3-yl)-9-phenyl-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC传统名: 5-chloro-N,15-dimethyl-13-oxo-N-(oxolan-3-yl)-9-phenyl-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: 3-chloro-N,11-dimethyl-9-oxo-6-phenyl-N-(tetrahydro-3-furanyl)-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): 4.272183
• LogD (pH = 7.4): 4.272184
• Log P: 4.272184
• 摩尔折射率: 136.4405 cm^3
• 极化性: 51.04561 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.29
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3