1-[6-(8-methoxy-2-methylquinolin-5-yl)pyridin-2-yl]ethan-1-ol

• ChemBase编号: 472175
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: n1c(c2c3c(nc(cc3)C)c(cc2)OC)cccc1C(O)C
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cccc(n1)C(O)C
• InChI: InChI=1S/C18H18N2O2/c1-11-7-8-14-13(9-10-17(22-3)18(14)19-11)16-6-4-5-15(20-16)12(2)21/h4-10,12,21H,1-3H3
• InChIKey: VRIVCDCTNVTJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(8-methoxy-2-methylquinolin-5-yl)pyridin-2-yl]ethan-1-ol
• IUPAC传统名: 1-[6-(8-methoxy-2-methylquinolin-5-yl)pyridin-2-yl]ethanol
• 别名: 1-[6-(8-methoxy-2-methylquinolin-5-yl)pyridin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.089364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.792448
• LogD (pH = 7.4): 2.8027563
• Log P: 2.802889
• 摩尔折射率: 84.4289 cm^3
• 极化性: 35.6587 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: 1.78
• LOG S: -2.87
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 3