3-phenyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 309962
• 分子式: C12H13N3O
• 平均质量: 215.25112
• 单一同位素质量: 215.10586205
• SMILES: n1c(onc1c1ccccc1)[C@H]1NCCC1
• Canonical SMILES: C1CN[C@@H](C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C12H13N3O/c1-2-5-9(6-3-1)11-14-12(16-15-11)10-7-4-8-13-10/h1-3,5-6,10,13H,4,7-8H2/t10-/m0/s1
• InChIKey: RJBMVNYIOPXWKS-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-phenyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-phenyl-5-[(2S)-2-pyrrolidinyl]-1,2,4-oxadiazole

登记号

• MDL号: MFCD21364411

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3839458
• LogD (pH = 7.4): 1.3502028
• Log P: 2.389172
• 摩尔折射率: 71.9465 cm^3
• 极化性: 23.875177 Å^3
• 极化表面积: 50.95 Å^2