5-(2,6-dimethoxyphenyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazole

• ChemBase编号: 330429
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(n(cnc1c1ccccc1)Cc1n(ccn1)CC)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n(cnc1c1ccccc1)Cc1nccn1CC)OC
• InChI: InChI=1S/C23H24N4O2/c1-4-26-14-13-24-20(26)15-27-16-25-22(17-9-6-5-7-10-17)23(27)21-18(28-2)11-8-12-19(21)29-3/h5-14,16H,4,15H2,1-3H3
• InChIKey: KHSRKTHDJXZCNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-1-[(1-ethylimidazol-2-yl)methyl]-4-phenylimidazole
• 别名: 5-(2,6-dimethoxyphenyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6909547
• LogD (pH = 7.4): 3.554446
• Log P: 3.623065
• 摩尔折射率: 113.1535 cm^3
• 极化性: 45.906815 Å^3
• 极化表面积: 54.1 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.33
• 极化表面积: 54.1 Å^2