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

• ChemBase ID: 837943
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: n1(c(ncc1)C1COCC1)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)Cn1ccnc1C1COCC1)C
• InChI: InChI=1S/C14H20N4O2/c1-10(2)7-13-16-12(17-20-13)8-18-5-4-15-14(18)11-3-6-19-9-11/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: UOLLWOUIEGXPAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.95949304
• LogD (pH = 7.4): 1.8126023
• Log P: 1.8926194
• Molar Refractivity: 75.3025 cm^3
• Polarizability: 28.188667 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.75
• LOG S: -1.86
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5