6-methyl-1,4-oxazepane

• ChemBase ID: 242982
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1CC(COCC1)C
• Canonical SMILES: CC1CNCCOC1
• InChI: InChI=1S/C6H13NO/c1-6-4-7-2-3-8-5-6/h6-7H,2-5H2,1H3
• InChIKey: DYHXKPISQYRSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,4-oxazepane
• IUPAC Traditional name: 6-methyl-1,4-oxazepane
• Synonyms: 6-methyl-1,4-oxazepane

Database IDs

• MDL Number: MFCD18791235
• PubChem SID: 164298892
• PubChem CID: 58057944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0809593
• LogD (pH = 7.4): -2.252002
• Log P: 0.12790437
• Molar Refractivity: 33.0497 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.142

Product Information

• Purity: 95%