ethyl 2-oxo-5-(4-phenyl-1H-imidazol-5-yl)-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 335118
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1(c([nH]c(=O)[nH]1)C(=O)OCC)c1c(nc[nH]1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C15H14N4O3/c1-2-22-14(20)13-12(18-15(21)19-13)11-10(16-8-17-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,16,17)(H2,18,19,21)
• InChIKey: MYOHMFCISDGDPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-oxo-5-(4-phenyl-1H-imidazol-5-yl)-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 2-oxo-5-(5-phenyl-3H-imidazol-4-yl)-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 2-oxo-5'-phenyl-2,3-dihydro-1H,3'H-4,4'-biimidazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 8.821829
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1263036
• LogD (pH = 7.4): 1.1133783
• Log P: 1.128298
• 摩尔折射率: 80.4472 cm^3
• 极化性: 31.35493 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.5
• LOG S: -4.37
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 5