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

• ChemBase编号: 82677
• 分子式: C12H14Cl2N4O2S
• 平均质量: 349.23616
• 单一同位素质量: 348.02145207
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SCC(=O)C(C)(C)C
• Canonical SMILES: Clc1n(cnc1Cl)Cc1nnc(o1)SCC(=O)C(C)(C)C
• InChI: InChI=1S/C12H14Cl2N4O2S/c1-12(2,3)7(19)5-21-11-17-16-8(20-11)4-18-6-15-9(13)10(18)14/h6H,4-5H2,1-3H3
• InChIKey: SYSNIBQPXPJRIY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00111855
• PubChem SID: 162069796
• PubChem CID: 2778936

理论计算性质

• Acid pKa: 17.937544
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6076744
• LogD (pH = 7.4): 2.609069
• Log P: 2.6090868
• 摩尔折射率: 85.1646 cm^3
• 极化性: 31.887472 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