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

• ChemBase编号: 393752
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(on1)C1CCC1)c1n(cnc1)CC
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C21H22N6O/c1-2-26-13-22-11-17(26)20-19(15-7-4-3-5-8-15)23-14-27(20)12-18-24-21(28-25-18)16-9-6-10-16/h3-5,7-8,11,13-14,16H,2,6,9-10,12H2,1H3
• InChIKey: PQSHSSUSFRDTMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7227767
• LogD (pH = 7.4): 3.2184637
• Log P: 3.2349553
• 摩尔折射率: 107.3453 cm^3
• 极化性: 42.480114 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.68
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6