N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-indole-3-carboxamide

• ChemBase编号: 531576
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1cn(c2c1cccc2)C)CCc1scnc1C
• InChI: InChI=1S/C17H19N3OS/c1-12-16(22-11-18-12)8-9-19(2)17(21)14-10-20(3)15-7-5-4-6-13(14)15/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: QBCCCFAHDBYSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-indole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-3-carboxamide
• 别名: N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5290852
• LogD (pH = 7.4): 2.529409
• Log P: 2.529413
• 摩尔折射率: 89.975 cm^3
• 极化性: 34.778435 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4