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

• ChemBase编号: 856380
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(Cn1cncc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)C(Cn1cncc1)CC
• InChI: InChI=1S/C21H23N3O4/c1-3-16(12-23-11-10-22-15-23)24-13-18(21(26)27-4-2)20(25)19(14-24)28-17-8-6-5-7-9-17/h5-11,13-16H,3-4,12H2,1-2H3
• InChIKey: FFOKMEIJWMCARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(1H-imidazol-1-yl)butan-2-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[1-(imidazol-1-yl)butan-2-yl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[1-(1H-imidazol-1-ylmethyl)propyl]-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): 2.8516843
• LogD (pH = 7.4): 3.3160553
• Log P: 3.3831306
• 摩尔折射率: 105.6137 cm^3
• 极化性: 40.204308 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.61
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 9