ethyl 4-(4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-amido)benzoate

• ChemBase编号: 194542
• 分子式: C21H20N2O7
• 平均质量: 412.3927
• 单一同位素质量: 412.12705099
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H20N2O7/c1-4-30-21(27)11-5-7-12(8-6-11)22-19(25)17-18(24)13-9-15(28-2)16(29-3)10-14(13)23-20(17)26/h5-10H,4H2,1-3H3,(H,22,25)(H2,23,24,26)
• InChIKey: XNHVQAXWPLCOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-amido)benzoate
• IUPAC传统名: ethyl 4-(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-amido)benzoate

登记号

• PubChem SID: 164250452
• PubChem CID: 54682439

理论计算性质

• Acid pKa: 5.5508504
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6343057
• LogD (pH = 7.4): 0.098045
• Log P: 1.9100828
• 摩尔折射率: 111.2234 cm^3
• 极化性: 40.775745 Å^3
• 极化表面积: 123.19 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