1-(4-chlorophenyl)-2-{[5-(2,6-dichloropyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethan-1-one

• ChemBase编号: 86890
• 分子式: C15H8Cl3N3O2S
• 平均质量: 400.66692
• 单一同位素质量: 398.94028055
• SMILES: o1c(nnc1SCC(=O)c1ccc(cc1)Cl)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)CSc1nnc(o1)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C15H8Cl3N3O2S/c16-10-3-1-8(2-4-10)11(22)7-24-15-21-20-14(23-15)9-5-12(17)19-13(18)6-9/h1-6H,7H2
• InChIKey: HWDDVCBHUJBVCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-2-{[5-(2,6-dichloropyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-(4-chlorophenyl)-2-{[5-(2,6-dichloropyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone
• 别名: 1-(4-chlorophenyl)-2-{[5-(2,6-dichloropyridin-4-yl)-1,3,4-oxadiazol-2-yl]thio}ethan-1-one

登记号

• MDL号: MFCD02090563
• PubChem SID: 162074006
• PubChem CID: 2800698

理论计算性质

• Acid pKa: 14.281408
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2476273
• LogD (pH = 7.4): 4.2476273
• Log P: 4.2476273
• 摩尔折射率: 108.7468 cm^3
• 极化性: 37.10578 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true