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

• ChemBase ID: 555288
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: n1c(noc1c1ccc(N2C(=O)CCC2)cc1)C1COCC1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H17N3O3/c20-14-2-1-8-19(14)13-5-3-11(4-6-13)16-17-15(18-22-16)12-7-9-21-10-12/h3-6,12H,1-2,7-10H2
• InChIKey: QLALZAMYZLBMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}pyrrolidin-2-one
• Synonyms: 1-{4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7387747
• LogD (pH = 7.4): 1.7387748
• Log P: 1.7387748
• Molar Refractivity: 91.27 cm^3
• Polarizability: 30.821629 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.21
• LOG S: -2.42
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3