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

• ChemBase编号: 82675
• 分子式: C14H10Cl2N4O2S
• 平均质量: 369.2258
• 单一同位素质量: 367.99015194
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CSc1nnc(o1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H10Cl2N4O2S/c15-12-13(16)20(8-17-12)6-11-18-19-14(22-11)23-7-10(21)9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: XSZCCRCNZZIUBL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00097811
• PubChem SID: 162069794
• PubChem CID: 2778933

理论计算性质

• Acid pKa: 14.322069
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2327514
• LogD (pH = 7.4): 2.234146
• Log P: 2.234164
• 摩尔折射率: 91.7282 cm^3
• 极化性: 34.04887 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