ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate

• ChemBase编号: 226118
• 分子式: C22H23NO7
• 平均质量: 413.42052
• 单一同位素质量: 413.14745208
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1cc(c(c(c1)OC)O)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C22H23NO7/c1-4-30-18(24)11-14(12-9-16(28-2)21(26)17(10-12)29-3)19-20(25)13-7-5-6-8-15(13)23-22(19)27/h5-10,14,26H,4,11H2,1-3H3,(H2,23,25,27)
• InChIKey: UTMJXENGXIPGAN-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-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate

登记号

• PubChem SID: 164282028
• PubChem CID: 71692094

理论计算性质

• Acid pKa: 6.9053774
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.095931
• LogD (pH = 7.4): 1.495611
• Log P: 2.1126587
• 摩尔折射率: 111.4646 cm^3
• 极化性: 42.020973 Å^3
• 极化表面积: 114.32 Å^2
• 可自由旋转的化学键: 8
• 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