ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoate

• ChemBase编号: 226195
• 分子式: C23H25NO7
• 平均质量: 427.4471
• 单一同位素质量: 427.16310215
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1c(c(c(cc1)OC)OC)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C23H25NO7/c1-5-31-18(25)12-15(13-10-11-17(28-2)22(30-4)21(13)29-3)19-20(26)14-8-6-7-9-16(14)24-23(19)27/h6-11,15H,5,12H2,1-4H3,(H2,24,26,27)
• InChIKey: XZDNMHRCOBZGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoate

登记号

• PubChem SID: 164282105
• PubChem CID: 71692162

理论计算性质

• Acid pKa: 6.9477067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2433536
• LogD (pH = 7.4): 1.6767964
• Log P: 2.2585528
• 摩尔折射率: 115.9469 cm^3
• 极化性: 43.92467 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 9
• 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