2-(2,3-dimethoxyphenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole

• ChemBase编号: 397205
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c2c(c(OC)ccc2)OC)n(ccn1)CCc1nc[nH]c1
• Canonical SMILES: COc1c(OC)cccc1c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C16H18N4O2/c1-21-14-5-3-4-13(15(14)22-2)16-18-7-9-20(16)8-6-12-10-17-11-19-12/h3-5,7,9-11H,6,8H2,1-2H3,(H,17,19)
• InChIKey: OFGGMWAZORHCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-[2-(1H-imidazol-4-yl)ethyl]imidazole
• 别名: 2-(2,3-dimethoxyphenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.434544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45124388
• LogD (pH = 7.4): 1.6317163
• Log P: 1.7123673
• 摩尔折射率: 93.6821 cm^3
• 极化性: 32.38161 Å^3
• 极化表面积: 64.96 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: 1.12
• LOG S: -2.33
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6