2-(2,3-dimethoxyphenyl)-4-(4-ethoxyphenyl)-1H-imidazole

• ChemBase编号: 526381
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(nc(c[nH]1)c1ccc(cc1)OCC)c1c(c(OC)ccc1)OC
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C19H20N2O3/c1-4-24-14-10-8-13(9-11-14)16-12-20-19(21-16)15-6-5-7-17(22-2)18(15)23-3/h5-12H,4H2,1-3H3,(H,20,21)
• InChIKey: BFBPKRVHTKFQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-4-(4-ethoxyphenyl)-1H-imidazole
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-4-(4-ethoxyphenyl)-1H-imidazole
• 别名: 2-(2,3-dimethoxyphenyl)-4-(4-ethoxyphenyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 12.705865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6898696
• LogD (pH = 7.4): 3.7948837
• Log P: 3.7964158
• 摩尔折射率: 103.0168 cm^3
• 极化性: 37.785477 Å^3
• 极化表面积: 56.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.61
• 极化表面积: 56.37 Å^2
• 可自由旋转的化学键: 6