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

• ChemBase编号: 82676
• 分子式: C14H9Cl3N4O2S
• 平均质量: 403.67086
• 单一同位素质量: 401.95117959
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SCC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)CSc1nnc(o1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H9Cl3N4O2S/c15-9-3-1-8(2-4-9)10(22)6-24-14-20-19-11(23-14)5-21-7-18-12(16)13(21)17/h1-4,7H,5-6H2
• InChIKey: LRRSXKCEVIBRJP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00111815
• PubChem SID: 162069795
• PubChem CID: 2778935

理论计算性质

• Acid pKa: 14.279224
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.836796
• LogD (pH = 7.4): 2.8381908
• Log P: 2.8382087
• 摩尔折射率: 96.533 cm^3
• 极化性: 35.999508 Å^3
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true