(3-ethyl-1,2,4-oxadiazol-5-yl)methanamine; trifluoroacetic acid

• ChemBase编号: 310220
• 分子式: C7H10F3N3O3
• 平均质量: 241.1678096
• 单一同位素质量: 241.06742586
• SMILES: n1c(onc1CC)CN.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CCc1noc(n1)CN
• InChI: InChI=1S/C5H9N3O.C2HF3O2/c1-2-4-7-5(3-6)9-8-4;3-2(4,5)1(6)7/h2-3,6H2,1H3;(H,6,7)
• InChIKey: ZKZCFYPHRYZRLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethyl-1,2,4-oxadiazol-5-yl)methanamine; trifluoroacetic acid
• IUPAC传统名: (3-ethyl-1,2,4-oxadiazol-5-yl)methanamine; trifluoroacetic acid
• 别名: [(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amine trifluoroacetate

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3664415
• LogD (pH = 7.4): 0.06996321
• Log P: 0.2531164
• 摩尔折射率: 33.7258 cm^3
• 极化性: 12.45107 Å^3
• 极化表面积: 64.94 Å^2