2-(8-methoxy-2-methylquinolin-5-yl)benzamide

• ChemBase编号: 754373
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c1(c2c(nc(cc2)C)c(cc1)OC)c1c(C(=O)N)cccc1
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccccc1C(=O)N
• InChI: InChI=1S/C18H16N2O2/c1-11-7-8-14-13(9-10-16(22-2)17(14)20-11)12-5-3-4-6-15(12)18(19)21/h3-10H,1-2H3,(H2,19,21)
• InChIKey: PMEADXTXYFJNJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-2-methylquinolin-5-yl)benzamide
• IUPAC传统名: 2-(8-methoxy-2-methylquinolin-5-yl)benzamide
• 别名: 2-(8-methoxy-2-methylquinolin-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.012402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5997214
• LogD (pH = 7.4): 2.6024303
• Log P: 2.602465
• 摩尔折射率: 85.2486 cm^3
• 极化性: 35.0819 Å^3
• 极化表面积: 65.21 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: 1
• Log P: 2.78
• LOG S: -3.71
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3