N-{3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]propyl}acetamide

• ChemBase ID: 578943
• Molecular Formular: C13H13F2N3O2
• Molecular Mass: 281.2580264
• Monoisotopic Mass: 281.09758311
• SMILES: n1c(noc1CCCNC(=O)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(=O)NCCCc1onc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H13F2N3O2/c1-8(19)16-6-2-3-12-17-13(18-20-12)9-4-5-10(14)11(15)7-9/h4-5,7H,2-3,6H2,1H3,(H,16,19)
• InChIKey: PASQGNAJLKOTJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]propyl}acetamide
• IUPAC Traditional name: N-{3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]propyl}acetamide
• Synonyms: N-{3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]propyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.523141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.083854
• LogD (pH = 7.4): 2.083854
• Log P: 2.0838542
• Molar Refractivity: 79.2166 cm^3
• Polarizability: 25.611269 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -1.97
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5