1-methyl-2-oxo-N-[1-(thiophen-3-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 741230
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NC(c1cscc1)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)NC(c1cscc1)C
• InChI: InChI=1S/C17H16N2O2S/c1-11(12-7-8-22-10-12)18-17(21)14-9-16(20)19(2)15-6-4-3-5-13(14)15/h3-11H,1-2H3,(H,18,21)
• InChIKey: GHOXQJMVIXEYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-[1-(thiophen-3-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-[1-(thiophen-3-yl)ethyl]quinoline-4-carboxamide
• 别名: 1-methyl-2-oxo-N-[1-(3-thienyl)ethyl]-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8955555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2905188
• LogD (pH = 7.4): 2.2905192
• Log P: 2.2905192
• 摩尔折射率: 87.2504 cm^3
• 极化性: 32.962822 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: 2.31
• LOG S: -3.45
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3