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

• ChemBase编号: 225117
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cc(=O)c(cn2C)OC)ccc1OC
• InChI: InChI=1S/C18H22N2O5/c1-20-11-17(25-4)14(21)10-13(20)18(22)19-8-7-12-5-6-15(23-2)16(9-12)24-3/h5-6,9-11H,7-8H2,1-4H3,(H,19,22)
• InChIKey: DQWHBWJVNLNCFI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281027
• PubChem CID: 56723687

理论计算性质

• Acid pKa: 14.974961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2649354
• LogD (pH = 7.4): 1.2649541
• Log P: 1.2649543
• 摩尔折射率: 95.9479 cm^3
• 极化性: 35.711735 Å^3
• 极化表面积: 77.1 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