5-chloro-N-methyl-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 786465
• 分子式: C16H13ClN2OS
• 平均质量: 316.80522
• 单一同位素质量: 316.04371173
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C16H13ClN2OS/c1-19(16(20)14-7-8-15(17)21-14)10-11-4-2-6-13-12(11)5-3-9-18-13/h2-9H,10H2,1H3
• InChIKey: FCDLESLEJJBLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide
• 别名: 5-chloro-N-methyl-N-(5-quinolinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8182046
• LogD (pH = 7.4): 3.8360553
• Log P: 3.836288
• 摩尔折射率: 84.3183 cm^3
• 极化性: 33.636967 Å^3
• 极化表面积: 33.2 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: 3.24
• LOG S: -4.28
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3