3-ethyl 6-methyl 4-{[4-(methoxycarbonyl)phenyl]amino}quinoline-3,6-dicarboxylate

• ChemBase编号: 190063
• 分子式: C22H20N2O6
• 平均质量: 408.404
• 单一同位素质量: 408.13213637
• SMILES: c1(c(C(=O)OCC)cnc2c1cc(C(=O)OC)cc2)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Nc1ccc(cc1)C(=O)OC)cc(cc2)C(=O)OC
• InChI: InChI=1S/C22H20N2O6/c1-4-30-22(27)17-12-23-18-10-7-14(21(26)29-3)11-16(18)19(17)24-15-8-5-13(6-9-15)20(25)28-2/h5-12H,4H2,1-3H3,(H,23,24)
• InChIKey: HPNBOBCHKYGOSE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245973
• PubChem CID: 1187600

理论计算性质

• Acid pKa: 14.871151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0722713
• LogD (pH = 7.4): 5.2354746
• Log P: 5.2380652
• 摩尔折射率: 109.29 cm^3
• 极化性: 42.784443 Å^3
• 极化表面积: 103.82 Å^2
• 可自由旋转的化学键: 9
• 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