N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 483693
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)C2CC2)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1cn(C)c2c(c1=O)cc(cc2)C)C1CC1
• InChI: InChI=1S/C24H26N2O3/c1-4-29-22-8-6-5-7-17(22)14-26(18-10-11-18)24(28)20-15-25(3)21-12-9-16(2)13-19(21)23(20)27/h5-9,12-13,15,18H,4,10-11,14H2,1-3H3
• InChIKey: GETIILLTPXWFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1,6-dimethyl-4-oxoquinoline-3-carboxamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9160988
• LogD (pH = 7.4): 3.9161105
• Log P: 3.9161108
• 摩尔折射率: 115.0202 cm^3
• 极化性: 43.311546 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.15
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6