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

• ChemBase ID: 501995
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n1c(onc1c1cc2c(OCO2)cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H12N2O4/c1-2-10(16-5-1)13-14-12(15-19-13)8-3-4-9-11(6-8)18-7-17-9/h3-4,6,10H,1-2,5,7H2
• InChIKey: NPQXUAXYUYAYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-(oxolan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(oxolan-2-yl)-1,2,4-oxadiazole
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(tetrahydro-2-furanyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3642933
• LogD (pH = 7.4): 2.3642933
• Log P: 2.3642933
• Molar Refractivity: 76.0325 cm^3
• Polarizability: 25.56216 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.19
• LOG S: -2.12
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 2