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

• ChemBase编号: 527992
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: c1(C(=O)NC(Cc2cscc2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CC(NC(=O)c1cc(=O)[nH]c2c1cccc2)Cc1cscc1
• InChI: InChI=1S/C17H16N2O2S/c1-11(8-12-6-7-22-10-12)18-17(21)14-9-16(20)19-15-5-3-2-4-13(14)15/h2-7,9-11H,8H2,1H3,(H,18,21)(H,19,20)
• InChIKey: DMGLKZPEGYKVJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.369535
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7151139
• LogD (pH = 7.4): 2.7151139
• Log P: 2.7151144
• 摩尔折射率: 88.8895 cm^3
• 极化性: 32.965332 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.17
• LOG S: -3.33
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4