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

• ChemBase编号: 724694
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(OC)ccc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cc(=O)[nH]c2c1cccc2)C1CC1
• InChI: InChI=1S/C21H20N2O3/c1-26-16-6-4-5-14(11-16)13-23(15-9-10-15)21(25)18-12-20(24)22-19-8-3-2-7-17(18)19/h2-8,11-12,15H,9-10,13H2,1H3,(H,22,24)
• InChIKey: UIQCDCWXOWTFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-cyclopropyl-N-(3-methoxybenzyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.376651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.761005
• LogD (pH = 7.4): 2.761005
• Log P: 2.7610054
• 摩尔折射率: 101.181 cm^3
• 极化性: 37.93904 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.65
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5