N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 225053
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2[nH]cc(c(=O)c2)OC)ccc1OC
• InChI: InChI=1S/C17H20N2O5/c1-22-14-5-4-11(8-15(14)23-2)6-7-18-17(21)12-9-13(20)16(24-3)10-19-12/h4-5,8-10H,6-7H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: CFDIAAOKSFCBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide

登记号

• PubChem SID: 164280963
• PubChem CID: 27448407

理论计算性质

• Acid pKa: 7.4758515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8774228
• LogD (pH = 7.4): 0.6340798
• Log P: 0.88190645
• 摩尔折射率: 90.6532 cm^3
• 极化性: 33.87804 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 7
• 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