4-(5-amino-1,3,4-oxadiazol-2-yl)-1-phenylpyrrolidin-2-one

• ChemBase ID: 116125
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: N1(C(=O)CC(c2oc(nn2)N)C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)c1nnc(o1)N
• InChI: InChI=1S/C12H12N4O2/c13-12-15-14-11(18-12)8-6-10(17)16(7-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,15)
• InChIKey: SPHFRCNQQCHGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1,3,4-oxadiazol-2-yl)-1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 4-(5-amino-1,3,4-oxadiazol-2-yl)-1-phenylpyrrolidin-2-one
• Synonyms: 4-(5-amino-1,3,4-oxadiazol-2-yl)-1-phenylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD15119564
• PubChem SID: 162101778
• PubChem CID: 46377669

CALCULATED PROPERTIES

• Acid pKa: 11.599837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16290316
• LogD (pH = 7.4): -0.16292855
• Log P: -0.16290277
• Molar Refractivity: 65.9724 cm^3
• Polarizability: 24.054537 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.095

Product Information

• Purity: 95+%