N-[(2-chlorophenyl)methyl]-6-methyl-4-oxo-N-(propan-2-yl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 597599
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)C(C)C)c(=O)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N(C(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C21H21ClN2O2/c1-13(2)24(12-15-6-4-5-7-18(15)22)21(26)17-11-23-19-9-8-14(3)10-16(19)20(17)25/h4-11,13H,12H2,1-3H3,(H,23,25)
• InChIKey: AMQVJWBIHIXXNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-6-methyl-4-oxo-N-(propan-2-yl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-isopropyl-6-methyl-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-(2-chlorobenzyl)-N-isopropyl-6-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.029471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.791678
• LogD (pH = 7.4): 4.706381
• Log P: 4.792905
• 摩尔折射率: 106.3346 cm^3
• 极化性: 39.705944 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.6
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4