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

• ChemBase编号: 507938
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(cc(cc1)F)C)Cc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)Cn1cnc(c1c1ccc(cc1C)F)c1ccccc1
• InChI: InChI=1S/C22H21FN4O2/c1-15-12-17(23)8-9-18(15)22-21(16-6-4-3-5-7-16)24-14-27(22)13-19-25-20(29-26-19)10-11-28-2/h3-9,12,14H,10-11,13H2,1-2H3
• InChIKey: QPSCKBZSJJQERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(4-fluoro-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{[5-(4-fluoro-2-methylphenyl)-4-phenylimidazol-1-yl]methyl}-5-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 3-{[5-(4-fluoro-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-(2-methoxyethyl)-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): 4.188541
• LogD (pH = 7.4): 4.428011
• Log P: 4.432298
• 摩尔折射率: 109.2779 cm^3
• 极化性: 43.041183 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.27
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7