1,4-oxazepane

• ChemBase ID: 265643
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: N1CCCOCC1
• Canonical SMILES: C1CNCCOC1
• InChI: InChI=1S/C5H11NO/c1-2-6-3-5-7-4-1/h6H,1-5H2
• InChIKey: ZNGWEEUXTBNKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-oxazepane
• IUPAC Traditional name: 1,4-oxazepane
• Synonyms: 1,4-oxazepane

Database IDs

• CAS Number: 5638-60-8
• MDL Number: MFCD09971804
• PubChem SID: 164321553
• PubChem CID: 21873275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.549002
• LogD (pH = 7.4): -2.61494
• Log P: -0.35141918
• Molar Refractivity: 28.6333 cm^3
• Polarizability: 11.428371 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.377

Product Information

• Purity: 95%; 95+%