1-methyl-4-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 722833
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(C(=O)N(CCc2ccccc2)C(CC)CC)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CCC(N(C(=O)c1cn(C)c2c(c1=O)cccc2)CCc1ccccc1)CC
• InChI: InChI=1S/C24H28N2O2/c1-4-19(5-2)26(16-15-18-11-7-6-8-12-18)24(28)21-17-25(3)22-14-10-9-13-20(22)23(21)27/h6-14,17,19H,4-5,15-16H2,1-3H3
• InChIKey: KWWYWUIDVWDXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-4-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)quinoline-3-carboxamide
• 别名: N-(1-ethylpropyl)-1-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8450723
• LogD (pH = 7.4): 4.845077
• Log P: 4.845077
• 摩尔折射率: 114.5264 cm^3
• 极化性: 43.46105 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.48
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 7