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

• ChemBase编号: 331793
• 分子式: C15H13F3N4O2
• 平均质量: 338.2845296
• 单一同位素质量: 338.09906034
• SMILES: c1(n(Cc2nc(no2)COC)ccn1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COCc1noc(n1)Cn1ccnc1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H13F3N4O2/c1-23-9-12-20-13(24-21-12)8-22-7-6-19-14(22)10-4-2-3-5-11(10)15(16,17)18/h2-7H,8-9H2,1H3
• InChIKey: TWZGFRNXKYDKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-5-({2-[2-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(methoxymethyl)-5-({2-[2-(trifluoromethyl)phenyl]imidazol-1-yl}methyl)-1,2,4-oxadiazole
• 别名: 3-(methoxymethyl)-5-({2-[2-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)-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): 2.5007617
• LogD (pH = 7.4): 2.9651062
• Log P: 2.9776206
• 摩尔折射率: 90.6183 cm^3
• 极化性: 29.450644 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: 2.01
• LOG S: -3.38
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6