N-(2-hydroxyethyl)-6-methyl-N-[(2-methylphenyl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 752175
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCO)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: OCCN(C(=O)c1cc(=O)[nH]c2c1cc(C)cc2)Cc1ccccc1C
• InChI: InChI=1S/C21H22N2O3/c1-14-7-8-19-17(11-14)18(12-20(25)22-19)21(26)23(9-10-24)13-16-6-4-3-5-15(16)2/h3-8,11-12,24H,9-10,13H2,1-2H3,(H,22,25)
• InChIKey: BAGQNWBESGTOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-6-methyl-N-[(2-methylphenyl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-6-methyl-N-[(2-methylphenyl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-(2-hydroxyethyl)-6-methyl-N-(2-methylbenzyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.624163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7898526
• LogD (pH = 7.4): 2.7898526
• Log P: 2.7898529
• 摩尔折射率: 103.8813 cm^3
• 极化性: 38.45715 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.39
• LOG S: -3.8
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5