3-[(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)methyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 621507
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)Cn1c(=O)c(ccc1)OC
• Canonical SMILES: COc1cccn(c1=O)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C17H16N2O3/c1-18-14-7-4-3-6-12(14)10-13(16(18)20)11-19-9-5-8-15(22-2)17(19)21/h3-10H,11H2,1-2H3
• InChIKey: CTGNIUZLRKGFSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)methyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(3-methoxy-2-oxopyridin-1-yl)methyl]-1-methylquinolin-2-one
• 别名: 3-[(3-methoxy-2-oxopyridin-1(2H)-yl)methyl]-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2011056
• LogD (pH = 7.4): 1.2011058
• Log P: 1.2011058
• 摩尔折射率: 85.9262 cm^3
• 极化性: 31.573559 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.66
• 极化表面积: 53.23 Å^2
• 可自由旋转的化学键: 3