N-[(3-methoxyphenyl)methyl]-1-methyl-N-(2-methylpropyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 748004
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)CC(C)C
• InChI: InChI=1S/C23H26N2O3/c1-16(2)13-25(14-17-8-7-9-18(12-17)28-4)23(27)20-15-24(3)21-11-6-5-10-19(21)22(20)26/h5-12,15-16H,13-14H2,1-4H3
• InChIKey: AVDYMEHTYTWZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-1-methyl-N-(2-methylpropyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-1-methyl-N-(2-methylpropyl)-4-oxoquinoline-3-carboxamide
• 别名: N-isobutyl-N-(3-methoxybenzyl)-1-methyl-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): 3.8246157
• LogD (pH = 7.4): 3.82462
• Log P: 3.82462
• 摩尔折射率: 111.7634 cm^3
• 极化性: 42.277157 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: 2.54
• LOG S: -4.13
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6