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

• ChemBase编号: 782882
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NC(c1ccc(cc1)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)C(NC(=O)c1cc(=O)c2c([nH]1)cccc2)(C)C
• InChI: InChI=1S/C20H20N2O2/c1-13-8-10-14(11-9-13)20(2,3)22-19(24)17-12-18(23)15-6-4-5-7-16(15)21-17/h4-12H,1-3H3,(H,21,23)(H,22,24)
• InChIKey: NJLOMSIPFJOHNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.320627
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.928709
• LogD (pH = 7.4): 3.882684
• Log P: 3.929336
• 摩尔折射率: 97.7537 cm^3
• 极化性: 36.003048 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 4.43
• LOG S: -5.32
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3