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

• ChemBase编号: 95895
• 分子式: C13H7Cl2F3N4O
• 平均质量: 363.1220896
• 单一同位素质量: 361.99490088
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Clc1ncn(c1Cl)Cc1nnc(o1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H7Cl2F3N4O/c14-10-11(15)22(6-19-10)5-9-20-21-12(23-9)7-1-3-8(4-2-7)13(16,17)18/h1-4,6H,5H2
• InChIKey: NKIYUJZRLCYSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
• IUPAC传统名: 2-[(4,5-dichloroimidazol-1-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
• 别名: 2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

登记号

• MDL号: MFCD00178205
• PubChem SID: 162082544
• PubChem CID: 2780601

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9020145
• LogD (pH = 7.4): 2.9034092
• Log P: 2.9034271
• 摩尔折射率: 90.522 cm^3
• 极化性: 29.170372 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: true