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

• ChemBase编号: 750306
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c2c(nc[nH]2)C)c(ncn1CCOc1c(cccc1C)C)c1ccccc1
• Canonical SMILES: Cc1cccc(c1OCCn1cnc(c1c1[nH]cnc1C)c1ccccc1)C
• InChI: InChI=1S/C23H24N4O/c1-16-8-7-9-17(2)23(16)28-13-12-27-15-26-21(19-10-5-4-6-11-19)22(27)20-18(3)24-14-25-20/h4-11,14-15H,12-13H2,1-3H3,(H,24,25)
• InChIKey: CQNBYWLBEPVYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,6-dimethylphenoxy)ethyl]-5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-(2,6-dimethylphenoxy)ethyl]-5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazole
• 别名: 3-[2-(2,6-dimethylphenoxy)ethyl]-5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.040124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6666915
• LogD (pH = 7.4): 4.2648735
• Log P: 4.2825475
• 摩尔折射率: 111.7458 cm^3
• 极化性: 45.11107 Å^3
• 极化表面积: 55.73 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: 6.59
• LOG S: -7.54
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6