ethyl 1-[2-(1H-imidazol-4-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 440749
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(c(=O)c(cn(c1)CCc1nc[nH]c1)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCc2c[nH]cn2)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C19H19N3O4/c1-2-25-19(24)16-11-22(9-8-14-10-20-13-21-14)12-17(18(16)23)26-15-6-4-3-5-7-15/h3-7,10-13H,2,8-9H2,1H3,(H,20,21)
• InChIKey: SDMKISBYHZHVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(1H-imidazol-4-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(1H-imidazol-4-yl)ethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[2-(1H-imidazol-4-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.441799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6130505
• LogD (pH = 7.4): 2.3897674
• Log P: 2.4615939
• 摩尔折射率: 96.475 cm^3
• 极化性: 36.534565 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.69
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 8