5-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 549886
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: n1c(noc1CC1NC(=O)CC1)c1ncccc1
• Canonical SMILES: O=C1CCC(N1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C12H12N4O2/c17-10-5-4-8(14-10)7-11-15-12(16-18-11)9-3-1-2-6-13-9/h1-3,6,8H,4-5,7H2,(H,14,17)
• InChIKey: AZFAPIQERKNOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• Synonyms: 5-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9107199
• LogD (pH = 7.4): 0.91071963
• Log P: 0.9107199
• Molar Refractivity: 74.0654 cm^3
• Polarizability: 24.550142 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.86
• LOG S: -1.56
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3