ethyl 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-[4-(propan-2-yloxy)phenyl]propanoate

• ChemBase编号: 226320
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(CC(=O)OCC)c1ccc(OC(C)C)cc1
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C20H25NO5/c1-5-25-18(23)11-16(19-17(22)10-13(4)21-20(19)24)14-6-8-15(9-7-14)26-12(2)3/h6-10,12,16H,5,11H2,1-4H3,(H2,21,22,24)
• InChIKey: XHBQFJKGXHQOAO-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-[4-(propan-2-yloxy)phenyl]propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(4-isopropoxyphenyl)propanoate

登记号

• PubChem SID: 164282230
• PubChem CID: 71692268

理论计算性质

• Acid pKa: 8.667274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3233087
• LogD (pH = 7.4): 2.3007584
• Log P: 2.3236039
• 摩尔折射率: 100.7731 cm^3
• 极化性: 38.17805 Å^3
• 极化表面积: 84.86 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