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

• ChemBase编号: 830734
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(c([nH]c(=O)[nH]1)C(=O)OCC)c1nc(c[nH]1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1[nH]c(=O)[nH]c1C(=O)OCC
• InChI: InChI=1S/C17H18N4O4/c1-3-24-11-7-5-10(6-8-11)12-9-18-15(19-12)13-14(16(22)25-4-2)21-17(23)20-13/h5-9H,3-4H2,1-2H3,(H,18,19)(H2,20,21,23)
• InChIKey: GQDUUPUEGULZCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.731271
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.784228
• LogD (pH = 7.4): 1.7666875
• Log P: 1.7849784
• 摩尔折射率: 91.2587 cm^3
• 极化性: 35.722023 Å^3
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.58
• LOG S: -3.9
• 极化表面积: 112.86 Å^2
• 可自由旋转的化学键: 7