5-(chloromethyl)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole

• ChemBase编号: 84233
• 分子式: C13H8Cl3N3O2
• 平均质量: 344.58052
• 单一同位素质量: 342.96820955
• SMILES: n1c(CCl)onc1c1c(onc1c1c(cccc1Cl)Cl)C
• Canonical SMILES: ClCc1onc(n1)c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H8Cl3N3O2/c1-6-10(13-17-9(5-14)21-19-13)12(18-20-6)11-7(15)3-2-4-8(11)16/h2-4H,5H2,1H3
• InChIKey: AESCDTKKNLSVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chloromethyl)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(chloromethyl)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole
• 别名: 5-(chloromethyl)-3-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]-1,2,4-oxadiazole

登记号

• MDL号: MFCD00124909
• PubChem SID: 162071349
• PubChem CID: 2781704

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.726335
• LogD (pH = 7.4): 4.7263355
• Log P: 4.7263355
• 摩尔折射率: 92.2446 cm^3
• 极化性: 31.97045 Å^3
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true