2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one

• ChemBase ID: 308036
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N1C(=O)COc2c(C1)cccc2
• Canonical SMILES: O=C1COc2c(CN1)cccc2
• InChI: InChI=1S/C9H9NO2/c11-9-6-12-8-4-2-1-3-7(8)5-10-9/h1-4H,5-6H2,(H,10,11)
• InChIKey: LBZDEGAIDVFUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one
• IUPAC Traditional name: 4,5-dihydro-2H-1,4-benzoxazepin-3-one
• Synonyms: 4,5-dihydro-1,4-benzoxazepin-3(2H)-one

Database IDs

• CAS Number: 34844-80-9
• MDL Number: MFCD01546835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4615186
• LogD (pH = 7.4): 0.46151623
• Log P: 0.46151862
• Molar Refractivity: 43.8793 cm^3
• Polarizability: 17.01003 Å^3
• Polar Surface Area: 38.33 Å^2