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

• ChemBase编号: 388246
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(cc(c1)C)F)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)Cn1cnc(c1c1cc(C)cc(c1)F)c1ccccc1
• InChI: InChI=1S/C21H19FN4O/c1-3-19-24-18(25-27-19)12-26-13-23-20(15-7-5-4-6-8-15)21(26)16-9-14(2)10-17(22)11-16/h4-11,13H,3,12H2,1-2H3
• InChIKey: NSXRYUVNYZDFDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9028707
• LogD (pH = 7.4): 5.1163836
• Log P: 5.1200576
• 摩尔折射率: 102.752 cm^3
• 极化性: 40.519054 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.39
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5