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

• ChemBase编号: 226372
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1cc(O)ccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1cccc(c1)O
• InChI: InChI=1S/C17H19NO5/c1-3-23-15(21)9-13(11-5-4-6-12(19)8-11)16-14(20)7-10(2)18-17(16)22/h4-8,13,19H,3,9H2,1-2H3,(H2,18,20,22)
• InChIKey: YKJXWYJDQVADMO-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-hydroxyphenyl)propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate

登记号

• PubChem SID: 164282282
• PubChem CID: 71692313

理论计算性质

• Acid pKa: 8.682068
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4040418
• LogD (pH = 7.4): 1.3820873
• Log P: 1.4043269
• 摩尔折射率: 87.1234 cm^3
• 极化性: 32.60039 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 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