4-(2,5-dimethylphenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase编号: 501620
• 分子式: C18H17NO4
• 平均质量: 311.33188
• 单一同位素质量: 311.11575803
• SMILES: c1(cc2C(c3c(ccc(c3)C)C)CC(=O)Nc2cc1O)C(=O)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1cc(C)ccc1C)C(=O)O
• InChI: InChI=1S/C18H17NO4/c1-9-3-4-10(2)11(5-9)12-7-17(21)19-15-8-16(20)14(18(22)23)6-13(12)15/h3-6,8,12,20H,7H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: HCUAWDPMMKXBEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylphenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC传统名: 4-(2,5-dimethylphenyl)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
• 别名: 4-(2,5-dimethylphenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8385808
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.361126
• LogD (pH = 7.4): 0.4774054
• Log P: 3.9683022
• 摩尔折射率: 88.149 cm^3
• 极化性: 32.38224 Å^3
• 极化表面积: 86.63 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: 3
• Log P: 3.94
• LOG S: -4.83
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2