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

• ChemBase ID: 349014
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: n1c(noc1CN1CCN(CC1)CC)C1COCC1
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H22N4O2/c1-2-16-4-6-17(7-5-16)9-12-14-13(15-19-12)11-3-8-18-10-11/h11H,2-10H2,1H3
• InChIKey: HLAQLAURUBLSIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6461415
• LogD (pH = 7.4): 0.08483729
• Log P: 0.6110815
• Molar Refractivity: 73.9626 cm^3
• Polarizability: 27.926706 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.27
• LOG S: 0.1
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 4