8-[4-(hydroxymethyl)phenyl]-2-methylquinolin-4-ol

• ChemBase编号: 828608
• 分子式: C17H15NO2
• 平均质量: 265.3065
• 单一同位素质量: 265.11027873
• SMILES: c12c(c(cc(n1)C)O)cccc2c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1cccc2c1nc(C)cc2O
• InChI: InChI=1S/C17H15NO2/c1-11-9-16(20)15-4-2-3-14(17(15)18-11)13-7-5-12(10-19)6-8-13/h2-9,19H,10H2,1H3,(H,18,20)
• InChIKey: BQNMLWNLAMYZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(hydroxymethyl)phenyl]-2-methylquinolin-4-ol
• IUPAC传统名: 8-[4-(hydroxymethyl)phenyl]-2-methylquinolin-4-ol
• 别名: 8-[4-(hydroxymethyl)phenyl]-2-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.724652
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8377922
• LogD (pH = 7.4): 2.8383684
• Log P: 2.8385808
• 摩尔折射率: 78.5038 cm^3
• 极化性: 32.82928 Å^3
• 极化表面积: 53.35 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.46
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 2