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

• ChemBase编号: 768686
• 分子式: C25H25ClN2O2S2
• 平均质量: 485.0612
• 单一同位素质量: 484.10459773
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2sccc2)cc(cc1)Cl)C(=O)N1CCCCCC1
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)N1CCCCCC1)c1cccs1
• InChI: InChI=1S/C25H25ClN2O2S2/c1-16-13-20(29)24(25(30)27-10-4-2-3-5-11-27)19-15-23(21-7-6-12-31-21)32-22-14-17(26)8-9-18(22)28(16)19/h6-9,12-14,23H,2-5,10-11,15H2,1H3
• InChIKey: FSNASCJFBDQOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(azepane-1-carbonyl)-5-chloro-15-methyl-9-(thiophen-2-yl)-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-15-methyl-9-(thiophen-2-yl)-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-11-methyl-6-(2-thienyl)-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): 5.578772
• LogD (pH = 7.4): 5.5787735
• Log P: 5.5787735
• 摩尔折射率: 136.5403 cm^3
• 极化性: 50.853825 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: 3.91
• LOG S: -6.01
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2