ethyl 6-acetamido-4-hydroxyquinoline-3-carboxylate

• ChemBase编号: 119916
• 分子式: C14H14N2O4
• 平均质量: 274.27196
• 单一同位素质量: 274.09535694
• SMILES: c1(c(c2c(nc1)ccc(c2)NC(=O)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2)NC(=O)C
• InChI: InChI=1S/C14H14N2O4/c1-3-20-14(19)11-7-15-12-5-4-9(16-8(2)17)6-10(12)13(11)18/h4-7H,3H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: XCQWKPWQUOCYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-acetamido-4-hydroxyquinoline-3-carboxylate
• IUPAC传统名: ethyl 6-acetamido-4-hydroxyquinoline-3-carboxylate
• 别名: ethyl 6-acetamido-4-hydroxyquinoline-3-carboxylate

登记号

• PubChem SID: 162108030
• PubChem CID: 14571981

理论计算性质

• Acid pKa: 10.411133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0752678
• LogD (pH = 7.4): 2.0749145
• Log P: 2.0753305
• 摩尔折射率: 73.5971 cm^3
• 极化性: 28.698677 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true