2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazole

• ChemBase编号: 82673
• 分子式: C13H8Cl4N4OS
• 平均质量: 410.10582
• 单一同位素质量: 407.91729262
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SCc1c(cccc1Cl)Cl
• Canonical SMILES: Clc1n(cnc1Cl)Cc1nnc(o1)SCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H8Cl4N4OS/c14-8-2-1-3-9(15)7(8)5-23-13-20-19-10(22-13)4-21-6-18-11(16)12(21)17/h1-3,6H,4-5H2
• InChIKey: OFMMZLGSPFVAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazole
• IUPAC传统名: 2-[(4,5-dichloroimidazol-1-yl)methyl]-5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazole
• 别名: 2-[(2,6-dichlorobenzyl)thio]-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3,4-oxadiazole

登记号

• MDL号: MFCD00111821
• PubChem SID: 162069792
• PubChem CID: 2778929

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1406474
• LogD (pH = 7.4): 4.142042
• Log P: 4.14206
• 摩尔折射率: 95.9503 cm^3
• 极化性: 36.004517 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