2-(8-methoxy-2-methylquinolin-5-yl)pyridin-3-ol

• ChemBase编号: 370451
• 分子式: C16H14N2O2
• 平均质量: 266.29456
• 单一同位素质量: 266.1055277
• SMILES: c1(c2c(nc(cc2)C)c(cc1)OC)c1ncccc1O
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ncccc1O
• InChI: InChI=1S/C16H14N2O2/c1-10-5-6-12-11(15-13(19)4-3-9-17-15)7-8-14(20-2)16(12)18-10/h3-9,19H,1-2H3
• InChIKey: GFWCMTMIDPAFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-2-methylquinolin-5-yl)pyridin-3-ol
• IUPAC传统名: 2-(8-methoxy-2-methylquinolin-5-yl)pyridin-3-ol
• 别名: 2-(8-methoxy-2-methylquinolin-5-yl)pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 9.105285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5327713
• LogD (pH = 7.4): 2.6068017
• Log P: 2.6164372
• 摩尔折射率: 75.6222 cm^3
• 极化性: 31.958645 Å^3
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.92
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 2