1-[(2-methoxypyridin-3-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 768626
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C17H16N2O2/c1-12-10-16(20)14-7-3-4-8-15(14)19(12)11-13-6-5-9-18-17(13)21-2/h3-10H,11H2,1-2H3
• InChIKey: SVGWDAOTRXRGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxypyridin-3-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-[(2-methoxypyridin-3-yl)methyl]-2-methylquinolin-4-one
• 别名: 1-[(2-methoxypyridin-3-yl)methyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.05624
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9306972
• LogD (pH = 7.4): 2.9315116
• Log P: 2.9315221
• 摩尔折射率: 84.305 cm^3
• 极化性: 30.967175 Å^3
• 极化表面积: 42.43 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: 2.59
• LOG S: -3.46
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3