3-methyl-1,4-oxazepane

• ChemBase ID: 241482
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1C(COCCC1)C
• Canonical SMILES: CC1COCCCN1
• InChI: InChI=1S/C6H13NO/c1-6-5-8-4-2-3-7-6/h6-7H,2-5H2,1H3
• InChIKey: JXXVNJUPCPLXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,4-oxazepane
• IUPAC Traditional name: 3-methyl-1,4-oxazepane
• Synonyms: 3-methyl-1,4-oxazepane

Database IDs

• MDL Number: MFCD18791233
• PubChem SID: 164297392
• PubChem CID: 64246263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.140418
• LogD (pH = 7.4): -2.2777693
• Log P: 0.06515584
• Molar Refractivity: 33.0521 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%