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

• ChemBase编号: 82679
• 分子式: C15H13Cl2N5O2S
• 平均质量: 398.26702
• 单一同位素质量: 397.01670104
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SCC(=O)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1)CSc1nnc(o1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C15H13Cl2N5O2S/c16-13-14(17)22(9-19-13)7-12-20-21-15(24-12)25-8-11(23)18-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,23)
• InChIKey: XTWHJTIJODQLPL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00174572
• PubChem SID: 162069798
• PubChem CID: 2778938

理论计算性质

• Acid pKa: 13.437211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6197189
• LogD (pH = 7.4): 1.6211133
• Log P: 1.6211314
• 摩尔折射率: 99.2426 cm^3
• 极化性: 37.05172 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true