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

• ChemBase编号: 225251
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1cn(C)c(cc1=O)C(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C17H20N2O4/c1-19-11-16(23-3)14(20)10-13(19)17(21)18-9-8-12-6-4-5-7-15(12)22-2/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)
• InChIKey: TXJPKBJFJFCQAM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281161
• PubChem CID: 56723789

理论计算性质

• Acid pKa: 15.127784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4226067
• LogD (pH = 7.4): 1.4226254
• Log P: 1.4226257
• 摩尔折射率: 89.4847 cm^3
• 极化性: 33.17411 Å^3
• 极化表面积: 67.87 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