ethyl 4-hydroxy-6,8-dimethoxyquinoline-3-carboxylate

• ChemBase编号: 224607
• 分子式: C14H15NO5
• 平均质量: 277.2726
• 单一同位素质量: 277.09502259
• SMILES: c12c(c(C(=O)OCC)cnc1c(cc(c2)OC)OC)O
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2OC)OC
• InChI: InChI=1S/C14H15NO5/c1-4-20-14(17)10-7-15-12-9(13(10)16)5-8(18-2)6-11(12)19-3/h5-7H,4H2,1-3H3,(H,15,16)
• InChIKey: QHBNTXBHKHDRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-6,8-dimethoxyquinoline-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-6,8-dimethoxyquinoline-3-carboxylate

登记号

• PubChem SID: 164280517
• PubChem CID: 735350

理论计算性质

• Acid pKa: 10.936958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5222716
• LogD (pH = 7.4): 2.5221539
• Log P: 2.5222776
• 摩尔折射率: 71.6605 cm^3
• 极化性: 28.864038 Å^3
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 5
• 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