1-[6-(2-methoxyquinolin-3-yl)pyridin-2-yl]ethan-1-ol

• ChemBase编号: 435616
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c1(c(nc2c(c1)cccc2)OC)c1nc(C(O)C)ccc1
• Canonical SMILES: COc1nc2ccccc2cc1c1cccc(n1)C(O)C
• InChI: InChI=1S/C17H16N2O2/c1-11(20)14-8-5-9-16(18-14)13-10-12-6-3-4-7-15(12)19-17(13)21-2/h3-11,20H,1-2H3
• InChIKey: INPIMHHBHVAKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2-methoxyquinolin-3-yl)pyridin-2-yl]ethan-1-ol
• IUPAC传统名: 1-[6-(2-methoxyquinolin-3-yl)pyridin-2-yl]ethanol
• 别名: 1-[6-(2-methoxyquinolin-3-yl)pyridin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.073903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2650301
• LogD (pH = 7.4): 3.2659643
• Log P: 3.2659764
• 摩尔折射率: 80.1509 cm^3
• 极化性: 33.896717 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: 1.76
• LOG S: -2.75
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 3