{2-[2-(hydroxymethyl)phenyl]-8-methylquinolin-3-yl}methanol

• ChemBase编号: 840416
• 分子式: C18H17NO2
• 平均质量: 279.33308
• 单一同位素质量: 279.12592879
• SMILES: n1c(c(cc2c1c(ccc2)C)CO)c1c(CO)cccc1
• Canonical SMILES: OCc1cc2cccc(c2nc1c1ccccc1CO)C
• InChI: InChI=1S/C18H17NO2/c1-12-5-4-7-13-9-15(11-21)18(19-17(12)13)16-8-3-2-6-14(16)10-20/h2-9,20-21H,10-11H2,1H3
• InChIKey: GVRCFFAACPQEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(hydroxymethyl)phenyl]-8-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[2-(hydroxymethyl)phenyl]-8-methylquinolin-3-yl}methanol
• 别名: {2-[3-(hydroxymethyl)-8-methylquinolin-2-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.736737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1409173
• LogD (pH = 7.4): 3.1426756
• Log P: 3.142698
• 摩尔折射率: 83.4165 cm^3
• 极化性: 34.688423 Å^3
• 极化表面积: 53.35 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: 2
• Log P: 1.99
• LOG S: -2.94
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 3