4-[3-ethoxy-1-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-oxopropyl]benzoic acid

• ChemBase编号: 226217
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(CC(=O)OCC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H19NO6/c1-2-28-17(23)11-15(12-7-9-13(10-8-12)21(26)27)18-19(24)14-5-3-4-6-16(14)22-20(18)25/h3-10,15H,2,11H2,1H3,(H,26,27)(H2,22,24,25)
• InChIKey: AGSUZZNXLPSSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-ethoxy-1-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-oxopropyl]benzoic acid
• IUPAC传统名: 4-[3-ethoxy-1-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxopropyl]benzoic acid

登记号

• PubChem SID: 164282127
• PubChem CID: 71692181

理论计算性质

• Acid pKa: 4.0659733
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.93308717
• LogD (pH = 7.4): -1.1894076
• Log P: 2.3891494
• 摩尔折射率: 103.8135 cm^3
• 极化性: 38.691826 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds