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

• ChemBase编号: 226374
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(CC(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1ccccc1
• InChI: InChI=1S/C17H19NO4/c1-3-22-15(20)10-13(12-7-5-4-6-8-12)16-14(19)9-11(2)18-17(16)21/h4-9,13H,3,10H2,1-2H3,(H2,18,19,21)
• InChIKey: AYIUBQVKFCGSDQ-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-phenylpropanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-phenylpropanoate

登记号

• PubChem SID: 164282284
• PubChem CID: 71692315

理论计算性质

• Acid pKa: 8.964684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7077434
• LogD (pH = 7.4): 1.6962272
• Log P: 1.7078922
• 摩尔折射率: 85.1425 cm^3
• 极化性: 31.972656 Å^3
• 极化表面积: 75.63 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