5-[(benzyloxy)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-phenyl-1H-imidazole

• ChemBase编号: 763589
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)COCc1ccccc1)Cc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1Cn1cnc(c1COCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-2-26-17-24-13-21(26)14-27-18-25-23(20-11-7-4-8-12-20)22(27)16-28-15-19-9-5-3-6-10-19/h3-13,17-18H,2,14-16H2,1H3
• InChIKey: SGJMRNNVMDKWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzyloxy)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[(benzyloxy)methyl]-1-[(3-ethylimidazol-4-yl)methyl]-4-phenylimidazole
• 别名: 5-[(benzyloxy)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0375278
• LogD (pH = 7.4): 3.6524787
• Log P: 3.7382667
• 摩尔折射率: 111.8211 cm^3
• 极化性: 43.8733 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.37
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 8