2-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]azepane

• ChemBase ID: 62012
• Molecular Formular: C15H17FN2O
• Molecular Mass: 260.3066832
• Monoisotopic Mass: 260.13249139
• SMILES: c1(cc(on1)C1NCCCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc(c1)C1CCCCCN1
• InChI: InChI=1S/C15H17FN2O/c16-12-7-4-3-6-11(12)14-10-15(19-18-14)13-8-2-1-5-9-17-13/h3-4,6-7,10,13,17H,1-2,5,8-9H2
• InChIKey: KBRWJJFDVOZCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]azepane
• IUPAC Traditional name: 2-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]azepane
• Synonyms: 2-[3-(2-Fluoro-phenyl)-isoxazol-5-yl]-azepane

Database IDs

• MDL Number: MFCD11049469
• PubChem SID: 162027751
• PubChem CID: 43817835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4596885
• LogD (pH = 7.4): 2.0872512
• Log P: 3.3466206
• Molar Refractivity: 72.0193 cm^3
• Polarizability: 28.760838 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false