2-[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]-1H-imidazole

• ChemBase编号: 621890
• 分子式: C14H17ClN2O2
• 平均质量: 280.74998
• 单一同位素质量: 280.09785547
• SMILES: c1(c2ncc[nH]2)c(cc(c(c1)OCC)OC(C)C)Cl
• Canonical SMILES: CCOc1cc(c(cc1OC(C)C)Cl)c1ncc[nH]1
• InChI: InChI=1S/C14H17ClN2O2/c1-4-18-12-7-10(14-16-5-6-17-14)11(15)8-13(12)19-9(2)3/h5-9H,4H2,1-3H3,(H,16,17)
• InChIKey: KNRRIYJXSIQGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]-1H-imidazole
• IUPAC传统名: 2-(2-chloro-5-ethoxy-4-isopropoxyphenyl)-1H-imidazole
• 别名: 2-(2-chloro-5-ethoxy-4-isopropoxyphenyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 12.399372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7345014
• LogD (pH = 7.4): 3.27963
• Log P: 3.298439
• 摩尔折射率: 85.7616 cm^3
• 极化性: 29.846937 Å^3
• 极化表面积: 47.14 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: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.68
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 5