12-(azepane-1-carbonyl)-5-chloro-9-(2-fluorophenyl)-15-methyl-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase编号: 623983
• 分子式: C27H26ClFN2O2S
• 平均质量: 497.0239432
• 单一同位素质量: 496.13875498
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2c(F)cccc2)cc(cc1)Cl)C(=O)N1CCCCCC1
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)N1CCCCCC1)c1ccccc1F
• InChI: InChI=1S/C27H26ClFN2O2S/c1-17-14-23(32)26(27(33)30-12-6-2-3-7-13-30)22-16-24(19-8-4-5-9-20(19)29)34-25-15-18(28)10-11-21(25)31(17)22/h4-5,8-11,14-15,24H,2-3,6-7,12-13,16H2,1H3
• InChIKey: XPCQGDVGNHPFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(azepane-1-carbonyl)-5-chloro-9-(2-fluorophenyl)-15-methyl-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC传统名: 12-(azepane-1-carbonyl)-5-chloro-9-(2-fluorophenyl)-15-methyl-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• 别名: 8-(1-azepanylcarbonyl)-3-chloro-6-(2-fluorophenyl)-11-methyl-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.808593
• LogD (pH = 7.4): 5.808594
• Log P: 5.808594
• 摩尔折射率: 139.7898 cm^3
• 极化性: 51.855232 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.4
• LOG S: -6.31
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2