2-(4-hydroxy-2-methylquinolin-6-yl)benzamide

• ChemBase编号: 670484
• 分子式: C17H14N2O2
• 平均质量: 278.30526
• 单一同位素质量: 278.1055277
• SMILES: c12cc(c3c(C(=O)N)cccc3)ccc1nc(cc2O)C
• Canonical SMILES: Cc1cc(O)c2c(n1)ccc(c2)c1ccccc1C(=O)N
• InChI: InChI=1S/C17H14N2O2/c1-10-8-16(20)14-9-11(6-7-15(14)19-10)12-4-2-3-5-13(12)17(18)21/h2-9H,1H3,(H2,18,21)(H,19,20)
• InChIKey: DHQIIYCCZLXLNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-2-methylquinolin-6-yl)benzamide
• IUPAC传统名: 2-(4-hydroxy-2-methylquinolin-6-yl)benzamide
• 别名: 2-(4-hydroxy-2-methylquinolin-6-yl)benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.456341
• Log P: 2.4565709
• 摩尔折射率: 80.7663 cm^3
• 极化性: 33.152374 Å^3
• 极化表面积: 76.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.713114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4548516

Provided by Chembridge

• Log P: 2.94
• LOG S: -3.74
• 极化表面积: 76.21 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2