N-[(2-methylphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 525348
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc(=O)c2c([nH]1)cccc2)Cc1ccccc1C
• InChI: InChI=1S/C21H20N2O2/c1-3-12-23(14-16-9-5-4-8-15(16)2)21(25)19-13-20(24)17-10-6-7-11-18(17)22-19/h3-11,13H,1,12,14H2,2H3,(H,22,24)
• InChIKey: HGVWFMHJYFCDGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.260839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1863904
• LogD (pH = 7.4): 4.1340213
• Log P: 4.1871104
• 摩尔折射率: 102.7561 cm^3
• 极化性: 37.60954 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.63
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5