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

• ChemBase编号: 618300
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(=O)c(cn(c1)Cc1n(cnc1)CC)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)Cc1cncn1CC
• InChI: InChI=1S/C20H21N3O4/c1-3-23-14-21-10-15(23)11-22-12-17(20(25)26-4-2)19(24)18(13-22)27-16-8-6-5-7-9-16/h5-10,12-14H,3-4,11H2,1-2H3
• InChIKey: FKHSEXISJCCYMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.168491
• LogD (pH = 7.4): 2.6111245
• Log P: 2.6435945
• 摩尔折射率: 101.8206 cm^3
• 极化性: 38.363796 Å^3
• 极化表面积: 73.66 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: 0
• Log P: 2.56
• LOG S: -4.06
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 8