N-[3-(4-methyl-2-oxo-1,2-dihydroquinolin-3-yl)phenyl]acetamide

• ChemBase编号: 574486
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c1(c(=O)[nH]c2c(c1C)cccc2)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1c(=O)[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C18H16N2O2/c1-11-15-8-3-4-9-16(15)20-18(22)17(11)13-6-5-7-14(10-13)19-12(2)21/h3-10H,1-2H3,(H,19,21)(H,20,22)
• InChIKey: ZBGWEGOXYWDNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-2-oxo-1,2-dihydroquinolin-3-yl)phenyl]acetamide
• IUPAC传统名: N-[3-(4-methyl-2-oxo-1H-quinolin-3-yl)phenyl]acetamide
• 别名: N-[3-(4-methyl-2-oxo-1,2-dihydroquinolin-3-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.206089
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.802335
• LogD (pH = 7.4): 2.8023345
• Log P: 2.802335
• 摩尔折射率: 88.8763 cm^3
• 极化性: 32.530937 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.82
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 2