2-hydroxy-5-[2-oxo-7-(2-oxo-1,3-oxazolidin-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]benzoic acid

• ChemBase编号: 401297
• 分子式: C19H16N2O6
• 平均质量: 368.34014
• 单一同位素质量: 368.10083624
• SMILES: c1(cc(C2c3c(NC(=O)C2)cc(N2C(=O)OCC2)cc3)ccc1O)C(=O)O
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccc(c(c1)C(=O)O)O)N1CCOC1=O
• InChI: InChI=1S/C19H16N2O6/c22-16-4-1-10(7-14(16)18(24)25)13-9-17(23)20-15-8-11(2-3-12(13)15)21-5-6-27-19(21)26/h1-4,7-8,13,22H,5-6,9H2,(H,20,23)(H,24,25)
• InChIKey: VWMUSVYUBJSAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-[2-oxo-7-(2-oxo-1,3-oxazolidin-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]benzoic acid
• IUPAC传统名: 2-hydroxy-5-[2-oxo-7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-quinolin-4-yl]benzoic acid
• 别名: 2-hydroxy-5-[2-oxo-7-(2-oxo-1,3-oxazolidin-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 2.7472901
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.19533865
• LogD (pH = 7.4): -1.0069488
• Log P: 2.491002
• 摩尔折射率: 95.7001 cm^3
• 极化性: 35.626446 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.18
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 3