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

• ChemBase ID: 836930
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n1c(noc1c1cc2c(OCO2)cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H12N2O4/c1-2-10-11(18-7-17-10)5-8(1)13-14-12(15-19-13)9-3-4-16-6-9/h1-2,5,9H,3-4,6-7H2
• InChIKey: ZVLBYFYBIIEJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0740302
• LogD (pH = 7.4): 2.0740304
• Log P: 2.0740304
• Molar Refractivity: 76.1627 cm^3
• Polarizability: 25.48938 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: 1.14
• LOG S: -2.07
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 2