5-[3-(benzyloxy)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 582114
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: n1c(noc1CCCOCc1ccccc1)C1COCC1
• Canonical SMILES: C(OCc1ccccc1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H20N2O3/c1-2-5-13(6-3-1)11-19-9-4-7-15-17-16(18-21-15)14-8-10-20-12-14/h1-3,5-6,14H,4,7-12H2
• InChIKey: CMGCWRGTQRNGTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(benzyloxy)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[3-(benzyloxy)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[3-(benzyloxy)propyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5049431
• LogD (pH = 7.4): 2.5049431
• Log P: 2.5049431
• Molar Refractivity: 80.2553 cm^3
• Polarizability: 30.272552 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.81
• LOG S: -2.85
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 7