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

• ChemBase编号: 226115
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1cc(c(cc1)O)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C18H21NO6/c1-4-25-16(22)9-12(11-5-6-13(20)15(8-11)24-3)17-14(21)7-10(2)19-18(17)23/h5-8,12,20H,4,9H2,1-3H3,(H2,19,21,23)
• InChIKey: KNDWWTBQYBODEW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282025
• PubChem CID: 71692091

理论计算性质

• Acid pKa: 8.623802
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2463294
• LogD (pH = 7.4): 1.2214133
• Log P: 1.2466556
• 摩尔折射率: 93.5866 cm^3
• 极化性: 35.14285 Å^3
• 极化表面积: 105.09 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