3-hydroxy-5-(8-methylquinolin-5-yl)benzoic acid

• ChemBase编号: 705916
• 分子式: C17H13NO3
• 平均质量: 279.29002
• 单一同位素质量: 279.08954328
• SMILES: c1(c2c3c(nccc3)c(cc2)C)cc(C(=O)O)cc(c1)O
• Canonical SMILES: Oc1cc(cc(c1)c1ccc(c2c1cccn2)C)C(=O)O
• InChI: InChI=1S/C17H13NO3/c1-10-4-5-14(15-3-2-6-18-16(10)15)11-7-12(17(20)21)9-13(19)8-11/h2-9,19H,1H3,(H,20,21)
• InChIKey: LUNMHBRITRYTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-5-(8-methylquinolin-5-yl)benzoic acid
• IUPAC传统名: 3-hydroxy-5-(8-methylquinolin-5-yl)benzoic acid
• 别名: 3-hydroxy-5-(8-methylquinolin-5-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.676251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9256184
• LogD (pH = 7.4): 0.38488308
• Log P: 2.7474623
• 摩尔折射率: 79.3938 cm^3
• 极化性: 32.622486 Å^3
• 极化表面积: 70.42 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: 2
• Log P: 3.76
• LOG S: -3.87
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 2