2-phenyl-1,4-oxazepane

• ChemBase ID: 271045
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1CC(OCCC1)c1ccccc1
• Canonical SMILES: C1CCOC(CN1)c1ccccc1
• InChI: InChI=1S/C11H15NO/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h1-3,5-6,11-12H,4,7-9H2
• InChIKey: IZUBNDQLSFWKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,4-oxazepane
• IUPAC Traditional name: 2-phenyl-1,4-oxazepane
• Synonyms: 2-phenyl-1,4-oxazepane

Database IDs

• MDL Number: MFCD12183813
• PubChem SID: 164326955
• PubChem CID: 43498382

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7165235
• LogD (pH = 7.4): -0.5148396
• Log P: 1.432821
• Molar Refractivity: 52.9161 cm^3
• Polarizability: 21.035585 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.181

Product Information

• Purity: 95%