ethyl 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoate

• ChemBase编号: 226376
• 分子式: C20H25NO7
• 平均质量: 391.415
• 单一同位素质量: 391.16310215
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1cc(c(c(c1)OC)OC)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C20H25NO7/c1-6-28-17(23)10-13(18-14(22)7-11(2)21-20(18)24)12-8-15(25-3)19(27-5)16(9-12)26-4/h7-9,13H,6,10H2,1-5H3,(H2,21,22,24)
• InChIKey: MFGCFAIEKOQQHK-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-(3,4,5-trimethoxyphenyl)propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanoate

登记号

• PubChem SID: 164282286
• PubChem CID: 71692317

理论计算性质

• Acid pKa: 8.589487
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2345253
• LogD (pH = 7.4): 1.2076881
• Log P: 1.2348784
• 摩尔折射率: 104.5321 cm^3
• 极化性: 39.588943 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 9
• 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