N-(1-benzothiophen-2-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 603187
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: c1(C(=O)N(Cc2sc3c(c2)cccc3)C)cn(c(=O)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(c1)C)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C17H16N2O2S/c1-18-10-13(7-8-16(18)20)17(21)19(2)11-14-9-12-5-3-4-6-15(12)22-14/h3-10H,11H2,1-2H3
• InChIKey: LPLGOSZXZVUHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N,1-dimethyl-6-oxopyridine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.048938
• LogD (pH = 7.4): 2.0489388
• Log P: 2.0489388
• 摩尔折射率: 88.2936 cm^3
• 极化性: 34.26837 Å^3
• 极化表面积: 40.62 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: 2.63
• LOG S: -3.72
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3