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

• ChemBase ID: 62013
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: c1(cc(no1)C1NCCCCC1)c1sccc1
• Canonical SMILES: C1CCNC(CC1)c1noc(c1)c1cccs1
• InChI: InChI=1S/C13H16N2OS/c1-2-5-10(14-7-3-1)11-9-12(16-15-11)13-6-4-8-17-13/h4,6,8-10,14H,1-3,5,7H2
• InChIKey: IIMPPTLDXUVNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11049468
• PubChem SID: 162027752
• PubChem CID: 43817834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.009439482
• LogD (pH = 7.4): 1.6758302
• Log P: 2.8288774
• Molar Refractivity: 68.6177 cm^3
• Polarizability: 27.780008 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