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

• ChemBase ID: 563331
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: n1c(c2oc3c(c2)cccc3)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C14H12N2O3/c1-2-4-11-9(3-1)7-12(18-11)14-15-13(16-19-14)10-5-6-17-8-10/h1-4,7,10H,5-6,8H2
• InChIKey: JHTSISISKUPVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.537825
• LogD (pH = 7.4): 2.537825
• Log P: 2.537825
• Molar Refractivity: 79.1144 cm^3
• Polarizability: 27.365028 Å^3
• Polar Surface Area: 61.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.82
• LOG S: -2.62
• Polar Surface Area: 61.29 Å^2
• Rotatable Bonds: 2