N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]acetamide

• ChemBase编号: 225142
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)NCCc1ccc(c(c1)OC)OC)OC
• InChI: InChI=1S/C19H24N2O6/c1-25-16-5-4-13(8-17(16)26-2)6-7-20-19(24)11-21-10-18(27-3)15(23)9-14(21)12-22/h4-5,8-10,22H,6-7,11-12H2,1-3H3,(H,20,24)
• InChIKey: XQKPQYLDGZAKRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]acetamide

登记号

• PubChem SID: 164281052
• PubChem CID: 16853191

理论计算性质

• Acid pKa: 14.6450815
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.27047384
• LogD (pH = 7.4): 0.2704739
• Log P: 0.27047393
• 摩尔折射率: 102.09 cm^3
• 极化性: 38.198563 Å^3
• 极化表面积: 97.33 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