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

• ChemBase编号: 404359
• 分子式: C19H17ClN2O2
• 平均质量: 340.80348
• 单一同位素质量: 340.09785547
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC(c1c(Cl)cccc1)C
• Canonical SMILES: CC(c1ccccc1Cl)NC(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H17ClN2O2/c1-12(13-7-3-5-9-16(13)20)21-19(24)15-11-22(2)17-10-6-4-8-14(17)18(15)23/h3-12H,1-2H3,(H,21,24)
• InChIKey: JEPGBXJATCWFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)ethyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[1-(2-chlorophenyl)ethyl]-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-[1-(2-chlorophenyl)ethyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.397413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5349276
• LogD (pH = 7.4): 3.5349312
• Log P: 3.5349317
• 摩尔折射率: 95.8829 cm^3
• 极化性: 36.101635 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.06
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3