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

• ChemBase ID: 402431
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: n1c(noc1CCN1C(=O)CCC1)C1COCC1
• Canonical SMILES: O=C1CCCN1CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H17N3O3/c16-11-2-1-5-15(11)6-3-10-13-12(14-18-10)9-4-7-17-8-9/h9H,1-8H2
• InChIKey: GNPJKUWHQPKISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.118863165
• LogD (pH = 7.4): 0.11886321
• Log P: 0.11886321
• Molar Refractivity: 65.0298 cm^3
• Polarizability: 24.321018 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.76
• LOG S: -1.69
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4