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

• ChemBase ID: 818972
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: n1c(onc1Cn1c(ncc1)C1COCC1)c1occc1
• Canonical SMILES: C1OCC(C1)c1nccn1Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C14H14N4O3/c1-2-11(20-6-1)14-16-12(17-21-14)8-18-5-4-15-13(18)10-3-7-19-9-10/h1-2,4-6,10H,3,7-9H2
• InChIKey: IHNDDDZFRTUFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-3-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(furan-2-yl)-3-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• Synonyms: 5-(2-furyl)-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): 0.48128948
• LogD (pH = 7.4): 1.3343983
• Log P: 1.4144151
• Molar Refractivity: 84.5778 cm^3
• Polarizability: 28.088945 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.32
• LOG S: -2.87
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 4