2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 35267
• Molecular Formular: C15H15NO
• Molecular Mass: 225.2857
• Monoisotopic Mass: 225.11536411
• SMILES: O1c2c(CNCC1c1ccccc1)cccc2
• Canonical SMILES: c1ccc(cc1)C1CNCc2c(O1)cccc2
• InChI: InChI=1S/C15H15NO/c1-2-6-12(7-3-1)15-11-16-10-13-8-4-5-9-14(13)17-15/h1-9,15-16H,10-11H2
• InChIKey: REJFCSPYGGFJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• Synonyms: 2-Phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

Database IDs

• MDL Number: MFCD12027267
• PubChem SID: 160998574
• PubChem CID: 25219643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.018480495
• LogD (pH = 7.4): 1.4990023
• Log P: 2.9866385
• Molar Refractivity: 68.083 cm^3
• Polarizability: 26.954725 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false