2-[1-(2-methoxy-2-methylpropyl)-1H-imidazol-2-yl]-1-(4-methoxyphenyl)-1H-imidazole

• ChemBase编号: 738177
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c2n(CC(OC)(C)C)ccn2)n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nccn1CC(OC)(C)C
• InChI: InChI=1S/C18H22N4O2/c1-18(2,24-4)13-21-11-9-19-16(21)17-20-10-12-22(17)14-5-7-15(23-3)8-6-14/h5-12H,13H2,1-4H3
• InChIKey: MEIGMWFIJPEABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxy-2-methylpropyl)-1H-imidazol-2-yl]-1-(4-methoxyphenyl)-1H-imidazole
• IUPAC传统名: 2-[1-(2-methoxy-2-methylpropyl)imidazol-2-yl]-1-(4-methoxyphenyl)imidazole
• 别名: 1-(2-methoxy-2-methylpropyl)-1'-(4-methoxyphenyl)-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.64976
• LogD (pH = 7.4): 2.73521
• Log P: 2.7364364
• 摩尔折射率: 123.4886 cm^3
• 极化性: 36.155487 Å^3
• 极化表面积: 54.1 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: 0
• Log P: 3.5
• LOG S: -4.57
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 6