tert-butyl N-({3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl}methyl)carbamate

• ChemBase编号: 53920
• 分子式: C14H15F3N4O3
• 平均质量: 344.2891096
• 单一同位素质量: 344.10962502
• SMILES: c1(c2ccc(cn2)C(F)(F)F)nc(on1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1onc(n1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N4O3/c1-13(2,3)23-12(22)19-7-10-20-11(21-24-10)9-5-4-8(6-18-9)14(15,16)17/h4-6H,7H2,1-3H3,(H,19,22)
• InChIKey: LKPVAHGYJONAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-({3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl}methyl)carbamate
• IUPAC传统名: tert-butyl N-({3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl}methyl)carbamate
• 别名: tert-Butyl [3-(5'-(trifluoromethy)lpyridin-2'-yl)-[1,2,4]methyl]- -carbamate

登记号

• MDL号: MFCD12131102
• PubChem SID: 162058683
• PubChem CID: 50998943

理论计算性质

• Acid pKa: 12.36323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8790267
• LogD (pH = 7.4): 2.8790224
• Log P: 2.8790267
• 摩尔折射率: 88.2034 cm^3
• 极化性: 29.108814 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%