ethyl 6-methoxy-4-{[4-(methoxycarbonyl)phenyl]amino}quinoline-3-carboxylate

• ChemBase编号: 189904
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(c(C(=O)OCC)cnc2c1cc(cc2)OC)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Nc1ccc(cc1)C(=O)OC)cc(cc2)OC
• InChI: InChI=1S/C21H20N2O5/c1-4-28-21(25)17-12-22-18-10-9-15(26-2)11-16(18)19(17)23-14-7-5-13(6-8-14)20(24)27-3/h5-12H,4H2,1-3H3,(H,22,23)
• InChIKey: XNWAKTIUXHTPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methoxy-4-{[4-(methoxycarbonyl)phenyl]amino}quinoline-3-carboxylate
• IUPAC传统名: ethyl 6-methoxy-4-{[4-(methoxycarbonyl)phenyl]amino}quinoline-3-carboxylate

登记号

• PubChem SID: 164245814
• PubChem CID: 1186893

理论计算性质

• Acid pKa: 15.857038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6208487
• LogD (pH = 7.4): 5.065924
• Log P: 5.0769167
• 摩尔折射率: 103.7279 cm^3
• 极化性: 40.86803 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds