ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)propanoate

• ChemBase编号: 226126
• 分子式: C19H23NO7
• 平均质量: 377.38842
• 单一同位素质量: 377.14745208
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1cc(c(c(c1)OC)O)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C19H23NO7/c1-5-27-16(22)9-12(17-13(21)6-10(2)20-19(17)24)11-7-14(25-3)18(23)15(8-11)26-4/h6-8,12,23H,5,9H2,1-4H3,(H2,20,21,24)
• InChIKey: FSSDKCFLIWOWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate

登记号

• PubChem SID: 164282036
• PubChem CID: 71692099

理论计算性质

• Acid pKa: 8.481762
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0885323
• LogD (pH = 7.4): 1.054255
• Log P: 1.0889844
• 摩尔折射率: 100.0498 cm^3
• 极化性: 37.689434 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