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

• ChemBase编号: 226201
• 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(c1c(OC)cccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1ccccc1OC
• InChI: InChI=1S/C18H21NO5/c1-4-24-16(21)10-13(12-7-5-6-8-15(12)23-3)17-14(20)9-11(2)19-18(17)22/h5-9,13H,4,10H2,1-3H3,(H2,19,20,22)
• InChIKey: XHZOBRQXNXDAJH-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-(2-methoxyphenyl)propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(2-methoxyphenyl)propanoate

登记号

• PubChem SID: 164282111
• PubChem CID: 71692167

理论计算性质

• Acid pKa: 8.805523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5500062
• LogD (pH = 7.4): 1.5334879
• Log P: 1.550221
• 摩尔折射率: 91.6057 cm^3
• 极化性: 34.50535 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