7-hydroxy-4-(3-methyl-1H-indol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase编号: 530119
• 分子式: C19H16N2O4
• 平均质量: 336.34134
• 单一同位素质量: 336.111007
• SMILES: c1([nH]c2c(c1C)cccc2)C1c2c(NC(=O)C1)cc(c(c2)C(=O)O)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1[nH]c2c(c1C)cccc2)C(=O)O
• InChI: InChI=1S/C19H16N2O4/c1-9-10-4-2-3-5-14(10)21-18(9)12-7-17(23)20-15-8-16(22)13(19(24)25)6-11(12)15/h2-6,8,12,21-22H,7H2,1H3,(H,20,23)(H,24,25)
• InChIKey: BDNMEJPQFWLOEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8375463
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.7876052
• LogD (pH = 7.4): -0.09529444
• Log P: 3.3956902
• 摩尔折射率: 94.1488 cm^3
• 极化性: 35.802704 Å^3
• 极化表面积: 102.42 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: 4
• Log P: 3.43
• LOG S: -4.58
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 2