3-ethyl-5-{3-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}-1,2,4-oxadiazole

• ChemBase ID: 827891
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: n1(c(ncc1)C1COCC1)c1cc(c2nc(no2)CC)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)n1ccnc1C1CCOC1
• InChI: InChI=1S/C17H18N4O2/c1-2-15-19-17(23-20-15)12-4-3-5-14(10-12)21-8-7-18-16(21)13-6-9-22-11-13/h3-5,7-8,10,13H,2,6,9,11H2,1H3
• InChIKey: NXDJYPSHLHBRIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-{3-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 3-ethyl-5-{3-[2-(oxolan-3-yl)imidazol-1-yl]phenyl}-1,2,4-oxadiazole
• Synonyms: 3-ethyl-5-{3-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]phenyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1707892
• LogD (pH = 7.4): 2.9305
• Log P: 2.9751413
• Molar Refractivity: 107.4118 cm^3
• Polarizability: 33.65375 Å^3
• Polar Surface Area: 65.97 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: 2.28
• LOG S: -3.41
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 4