3-(oxolan-3-yl)-5-(phenoxymethyl)-1,2,4-oxadiazole

• ChemBase ID: 865860
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1c(noc1COc1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)COc1ccccc1
• InChI: InChI=1S/C13H14N2O3/c1-2-4-11(5-3-1)17-9-12-14-13(15-18-12)10-6-7-16-8-10/h1-5,10H,6-9H2
• InChIKey: PKSLXOMJSHDVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-3-yl)-5-(phenoxymethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(oxolan-3-yl)-5-(phenoxymethyl)-1,2,4-oxadiazole
• Synonyms: 5-(phenoxymethyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0317316
• LogD (pH = 7.4): 2.0317316
• Log P: 2.0317316
• Molar Refractivity: 65.697 cm^3
• Polarizability: 24.83349 Å^3
• Polar Surface Area: 57.38 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: 1.16
• LOG S: -1.99
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 4