1,4-oxazepan-3-one

• ChemBase ID: 241194
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(=O)NCCCOC1
• Canonical SMILES: O=C1COCCCN1
• InChI: InChI=1S/C5H9NO2/c7-5-4-8-3-1-2-6-5/h1-4H2,(H,6,7)
• InChIKey: YNHIMQYJCDVCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-oxazepan-3-one
• IUPAC Traditional name: 1,4-oxazepan-3-one
• Synonyms: 1,4-oxazepan-3-one

Database IDs

• MDL Number: MFCD00220428
• PubChem SID: 164297104
• PubChem CID: 12298579

CALCULATED PROPERTIES

• Acid pKa: 14.033063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.092299
• LogD (pH = 7.4): -1.0922991
• Log P: -1.092299
• Molar Refractivity: 28.7124 cm^3
• Polarizability: 11.166473 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.875

Product Information

• Purity: 95%