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

• ChemBase编号: 226439
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1cc(OC)ccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1cccc(c1)OC
• InChI: InChI=1S/C18H21NO5/c1-4-24-16(21)10-14(12-6-5-7-13(9-12)23-3)17-15(20)8-11(2)19-18(17)22/h5-9,14H,4,10H2,1-3H3,(H2,19,20,22)
• InChIKey: DNDOOWOFIAIEMR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282349
• PubChem CID: 71692381

理论计算性质

• Acid pKa: 8.805463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5500062
• LogD (pH = 7.4): 1.5334854
• Log P: 1.550221
• 摩尔折射率: 91.6057 cm^3
• 极化性: 34.50518 Å^3
• 极化表面积: 84.86 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