6-chloro-N,1-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 431362
• 分子式: C17H18ClN3OS
• 平均质量: 347.86232
• 单一同位素质量: 347.08591089
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C17H18ClN3OS/c1-10-9-23-16(19-10)11(2)20(3)17(22)15-7-12-5-6-13(18)8-14(12)21(15)4/h5-9,11H,1-4H3
• InChIKey: RNZLRPDPEWMFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,1-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-N,1-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]indole-2-carboxamide
• 别名: 6-chloro-N,1-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2741625
• LogD (pH = 7.4): 3.2742872
• Log P: 3.274289
• 摩尔折射率: 93.8287 cm^3
• 极化性: 36.649593 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.81
• LOG S: -4.14
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3