3-(aminomethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 33462
• 分子式: C12H11F3N4O2
• 平均质量: 300.2365496
• 单一同位素质量: 300.08341027
• SMILES: c1(nc(no1)CN)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: NCc1noc(n1)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N4O2/c13-12(14,15)8-3-1-2-7(4-8)6-17-10(20)11-18-9(5-16)19-21-11/h1-4H,5-6,16H2,(H,17,20)
• InChIKey: YTVLIVRDXROOQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(aminomethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-(aminomethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-(Aminomethyl)-N-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazole-5-carboxamide

登记号

• MDL号: MFCD12026805
• PubChem SID: 160996769
• PubChem CID: 25219221

理论计算性质

• Acid pKa: 11.758433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22571985
• LogD (pH = 7.4): 1.2196248
• Log P: 1.407956
• 摩尔折射率: 68.6968 cm^3
• 极化性: 24.448011 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5
• 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