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

• ChemBase编号: 572268
• 分子式: C22H19ClN2O2S2
• 平均质量: 442.98146
• 单一同位素质量: 442.05764754
• SMILES: c12c(C(=O)NC3CC3)c(=O)cc(n1c1c(SC(C2)c2cscc2)cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)NC1CC1)c1cscc1
• InChI: InChI=1S/C22H19ClN2O2S2/c1-12-8-18(26)21(22(27)24-15-3-4-15)17-10-19(13-6-7-28-11-13)29-20-9-14(23)2-5-16(20)25(12)17/h2,5-9,11,15,19H,3-4,10H2,1H3,(H,24,27)
• InChIKey: LDPQPJXACLSOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-cyclopropyl-15-methyl-13-oxo-9-(thiophen-3-yl)-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-cyclopropyl-15-methyl-13-oxo-9-(thiophen-3-yl)-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-cyclopropyl-11-methyl-9-oxo-6-(3-thienyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.276713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3932877
• LogD (pH = 7.4): 4.3932877
• Log P: 4.3932877
• 摩尔折射率: 122.2507 cm^3
• 极化性: 45.33898 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.72
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3