3-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}-5-(trichloromethyl)-1,2,4-oxadiazole

• ChemBase编号: 86211
• 分子式: C12H7Cl3N4OS
• 平均质量: 361.63418
• 单一同位素质量: 359.9406149
• SMILES: n1c(C(Cl)(Cl)Cl)onc1Cc1ccc(cc1)c1csnn1
• Canonical SMILES: ClC(c1onc(n1)Cc1ccc(cc1)c1csnn1)(Cl)Cl
• InChI: InChI=1S/C12H7Cl3N4OS/c13-12(14,15)11-16-10(18-20-11)5-7-1-3-8(4-2-7)9-6-21-19-17-9/h1-4,6H,5H2
• InChIKey: BPTVUVVYCNWKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}-5-(trichloromethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}-5-(trichloromethyl)-1,2,4-oxadiazole
• 别名: 3-[4-(1,2,3-thiadiazol-4-yl)benzyl]-5-(trichloromethyl)-1,2,4-oxadiazole

登记号

• MDL号: MFCD00662515
• PubChem SID: 162073327
• PubChem CID: 2798017

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.392424
• LogD (pH = 7.4): 4.3924246
• Log P: 4.3924246
• 摩尔折射率: 85.0379 cm^3
• 极化性: 32.19929 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true