N-[(5-chloro-1-benzothiophen-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 754281
• 分子式: C16H13ClN2O2S
• 平均质量: 332.80462
• 单一同位素质量: 332.03862635
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCc1c2c(sc1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CNC(=O)c1ccc(=O)n(c1)C)cs2
• InChI: InChI=1S/C16H13ClN2O2S/c1-19-8-10(2-5-15(19)20)16(21)18-7-11-9-22-14-4-3-12(17)6-13(11)14/h2-6,8-9H,7H2,1H3,(H,18,21)
• InChIKey: MPJQBGJQLXMBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[(5-chloro-1-benzothien-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.53378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2968674
• LogD (pH = 7.4): 2.2968678
• Log P: 2.2968678
• 摩尔折射率: 88.4176 cm^3
• 极化性: 34.298534 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: 2.86
• LOG S: -4.07
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3