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

• ChemBase编号: 366947
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(no1)CC)c1c(ccc(c1)F)C
• Canonical SMILES: CCc1noc(n1)Cn1cnc(c1c1cc(F)ccc1C)c1ccccc1
• InChI: InChI=1S/C21H19FN4O/c1-3-18-24-19(27-25-18)12-26-13-23-20(15-7-5-4-6-8-15)21(26)17-11-16(22)10-9-14(17)2/h4-11,13H,3,12H2,1-2H3
• InChIKey: JNROEMOTKBALMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-{[5-(5-fluoro-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-{[5-(5-fluoro-2-methylphenyl)-4-phenylimidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-ethyl-5-{[5-(5-fluoro-2-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): 4.904666
• LogD (pH = 7.4): 5.1164236
• Log P: 5.1200576
• 摩尔折射率: 102.752 cm^3
• 极化性: 40.518646 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.13
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5