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

• ChemBase ID: 757083
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: n1c(c2onc(c2)C)onc1C1COCC1
• Canonical SMILES: Cc1noc(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C10H11N3O3/c1-6-4-8(15-12-6)10-11-9(13-16-10)7-2-3-14-5-7/h4,7H,2-3,5H2,1H3
• InChIKey: GHEFYGOABWIPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9264937
• LogD (pH = 7.4): 0.9264942
• Log P: 0.9264942
• Molar Refractivity: 66.3068 cm^3
• Polarizability: 20.846228 Å^3
• Polar Surface Area: 74.18 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: -0.15
• LOG S: -0.69
• Polar Surface Area: 74.18 Å^2
• Rotatable Bonds: 2