2-{[(4-chlorophenyl)methyl]sulfanyl}-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3,4-oxadiazole

• ChemBase编号: 82672
• 分子式: C13H9Cl3N4OS
• 平均质量: 375.66076
• 单一同位素质量: 373.95626497
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CSc1nnc(o1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C13H9Cl3N4OS/c14-9-3-1-8(2-4-9)6-22-13-19-18-10(21-13)5-20-7-17-11(15)12(20)16/h1-4,7H,5-6H2
• InChIKey: PGHNTHQBDTXNAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-chlorophenyl)methyl]sulfanyl}-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3,4-oxadiazole
• IUPAC传统名: 2-{[(4-chlorophenyl)methyl]sulfanyl}-5-[(4,5-dichloroimidazol-1-yl)methyl]-1,3,4-oxadiazole
• 别名: 2-[(4-chlorobenzyl)thio]-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3,4-oxadiazole

登记号

• MDL号: MFCD00111854
• PubChem SID: 162069791
• PubChem CID: 2778927

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5366027
• LogD (pH = 7.4): 3.5379975
• Log P: 3.5380154
• 摩尔折射率: 91.1455 cm^3
• 极化性: 34.041218 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true