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

• ChemBase编号: 82680
• 分子式: C14H10Cl3N5O2S
• 平均质量: 418.6855
• 单一同位素质量: 416.96207863
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SCC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CSc1nnc(o1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H10Cl3N5O2S/c15-8-1-3-9(4-2-8)19-10(23)6-25-14-21-20-11(24-14)5-22-7-18-12(16)13(22)17/h1-4,7H,5-6H2,(H,19,23)
• InChIKey: XSVKNBRAWVIDQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chlorophenyl)-2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamide
• IUPAC传统名: N-(4-chlorophenyl)-2-({5-[(4,5-dichloroimidazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamide
• 别名: N1-(4-chlorophenyl)-2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}thio)acetamide

登记号

• MDL号: MFCD00113901
• PubChem SID: 162069799
• PubChem CID: 2778940

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 2.5168588
• LogD (pH = 7.4): 2.5182533
• Log P: 2.5182714
• 摩尔折射率: 100.9932 cm^3
• 极化性: 37.16837 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.592813
• 质子受体: 4