2-benzyl-4H-3,1-benzoxazin-4-one

• ChemBase ID: 183318
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1(=O)oc(nc2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=c1oc(Cc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C15H11NO2/c17-15-12-8-4-5-9-13(12)16-14(18-15)10-11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: DDRPLKODWUPIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-benzyl-3,1-benzoxazin-4-one

Database IDs

• PubChem SID: 164239228
• PubChem CID: 928297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3369408
• LogD (pH = 7.4): 3.336941
• Log P: 3.336941
• Molar Refractivity: 70.162 cm^3
• Polarizability: 26.159348 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds