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

• ChemBase ID: 77019
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: N1(c2cccc(c2OCC1=O)N)Cc1ccccc1
• Canonical SMILES: O=C1COc2c(N1Cc1ccccc1)cccc2N
• InChI: InChI=1S/C15H14N2O2/c16-12-7-4-8-13-15(12)19-10-14(18)17(13)9-11-5-2-1-3-6-11/h1-8H,9-10,16H2
• InChIKey: ZKZYPCLZENJCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-4-benzyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 8-amino-4-benzyl-2H-1,4-benzoxazin-3-one
• Synonyms: 8-Amino-4-benzyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD09998377
• PubChem SID: 162041918
• PubChem CID: 26370316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5031767
• LogD (pH = 7.4): 1.5140862
• Log P: 1.5142272
• Molar Refractivity: 73.254 cm^3
• Polarizability: 27.727543 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant