2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase ID: 309332
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(CC2OCCCNC2)CCOCC1
• Canonical SMILES: C1CCOC(CN1)CN1CCOCC1
• InChI: InChI=1S/C10H20N2O2/c1-2-11-8-10(14-5-1)9-12-3-6-13-7-4-12/h10-11H,1-9H2
• InChIKey: VCEXLGUPZCWPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)-1,4-oxazepane
• Synonyms: 2-(4-morpholinylmethyl)-1,4-oxazepane

Database IDs

• CAS Number: 933728-04-2
• MDL Number: MFCD18381915

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9699411
• LogD (pH = 7.4): -2.8225489
• Log P: -0.49150804
• Molar Refractivity: 55.3971 cm^3
• Polarizability: 22.131233 Å^3
• Polar Surface Area: 33.73 Å^2