(2-fluorophenyl)methyl 4-amino-1,2,5-oxadiazole-3-carboxylate

• ChemBase编号: 311620
• 分子式: C10H8FN3O3
• 平均质量: 237.1872232
• 单一同位素质量: 237.05496935
• SMILES: c1(c(non1)N)C(=O)OCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1COC(=O)c1nonc1N
• InChI: InChI=1S/C10H8FN3O3/c11-7-4-2-1-3-6(7)5-16-10(15)8-9(12)14-17-13-8/h1-4H,5H2,(H2,12,14)
• InChIKey: UGFSFYPYPCSAOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-fluorophenyl)methyl 4-amino-1,2,5-oxadiazole-3-carboxylate
• IUPAC传统名: (2-fluorophenyl)methyl 4-amino-1,2,5-oxadiazole-3-carboxylate
• 别名: 2-fluorobenzyl 4-amino-1,2,5-oxadiazole-3-carboxylate

登记号

• CAS号: 340828-48-0
• MDL号: MFCD01210822

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.234125
• LogD (pH = 7.4): 2.2341242
• Log P: 2.034125
• 摩尔折射率: 57.9248 cm^3
• 极化性: 20.48975 Å^3
• 极化表面积: 91.24 Å^2