[2-(2-methoxypyridin-3-yl)-8-methylquinolin-3-yl]methanol

• ChemBase编号: 453381
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c1(nc2c(cc1CO)cccc2C)c1c(nccc1)OC
• Canonical SMILES: OCc1cc2cccc(c2nc1c1cccnc1OC)C
• InChI: InChI=1S/C17H16N2O2/c1-11-5-3-6-12-9-13(10-20)16(19-15(11)12)14-7-4-8-18-17(14)21-2/h3-9,20H,10H2,1-2H3
• InChIKey: SPEJZUJOBXHBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-methoxypyridin-3-yl)-8-methylquinolin-3-yl]methanol
• IUPAC传统名: [2-(2-methoxypyridin-3-yl)-8-methylquinolin-3-yl]methanol
• 别名: [2-(2-methoxypyridin-3-yl)-8-methylquinolin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.96398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1285696
• LogD (pH = 7.4): 3.1291542
• Log P: 3.1291616
• 摩尔折射率: 81.2204 cm^3
• 极化性: 33.81719 Å^3
• 极化表面积: 55.24 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.15
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 3