7-amino-4-benzyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 76960
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: N1(c2ccc(cc2OCC1=O)N)Cc1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)OCC(=O)N2Cc1ccccc1
• InChI: InChI=1S/C15H14N2O2/c16-12-6-7-13-14(8-12)19-10-15(18)17(13)9-11-4-2-1-3-5-11/h1-8H,9-10,16H2
• InChIKey: ATYMITKZSYPNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-benzyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-amino-4-benzyl-2H-1,4-benzoxazin-3-one
• Synonyms: 7-Amino-4-benzyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD08898661
• PubChem SID: 162041859
• PubChem CID: 18524067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.509935
• LogD (pH = 7.4): 1.5141729
• Log P: 1.5142272
• Molar Refractivity: 73.254 cm^3
• Polarizability: 27.725529 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant