3-({5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}methyl)-5-ethyl-1,2,4-oxadiazole

• ChemBase编号: 850721
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(c(c(nc1)c1ccccc1)COCc1ccccc1)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)Cn1cnc(c1COCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-2-21-24-20(25-28-21)13-26-16-23-22(18-11-7-4-8-12-18)19(26)15-27-14-17-9-5-3-6-10-17/h3-12,16H,2,13-15H2,1H3
• InChIKey: VZLHIOGLYVTEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}methyl)-5-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 3-({5-[(benzyloxy)methyl]-4-phenylimidazol-1-yl}methyl)-5-ethyl-1,2,4-oxadiazole
• 别名: 3-({5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}methyl)-5-ethyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.180486
• LogD (pH = 7.4): 4.351453
• Log P: 4.354214
• 摩尔折射率: 108.5379 cm^3
• 极化性: 42.125607 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 8