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

• ChemBase编号: 82674
• 分子式: C7H6Cl2N4OS
• 平均质量: 265.11974
• 单一同位素质量: 263.96393719
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SC
• Canonical SMILES: CSc1nnc(o1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C7H6Cl2N4OS/c1-15-7-12-11-4(14-7)2-13-3-10-5(8)6(13)9/h3H,2H2,1H3
• InChIKey: DHVJQIBNRJRKJU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00097810
• PubChem SID: 162069793
• PubChem CID: 2778931

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.311863
• LogD (pH = 7.4): 1.3132577
• Log P: 1.3132755
• 摩尔折射率: 61.6789 cm^3
• 极化性: 22.652636 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true