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

• ChemBase编号: 225012
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C16H18N2O4/c1-21-12-5-3-11(4-6-12)7-8-17-16(20)13-9-14(19)15(22-2)10-18-13/h3-6,9-10H,7-8H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: LVACPLWHCGTPIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280922
• PubChem CID: 27448408

理论计算性质

• Acid pKa: 7.4758515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.035094
• LogD (pH = 7.4): 0.7917511
• Log P: 1.0395777
• 摩尔折射率: 84.19 cm^3
• 极化性: 31.337883 Å^3
• 极化表面积: 76.66 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