1-acetyl-2-phenyl-2,4-dihydro-1H-3,1-benzoxazin-4-one

• ChemBase ID: 192000
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: N1(C(OC(=O)c2c1cccc2)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)N1C(OC(=O)c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H13NO3/c1-11(18)17-14-10-6-5-9-13(14)16(19)20-15(17)12-7-3-2-4-8-12/h2-10,15H,1H3
• InChIKey: KTCBFEOTYNJWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-2-phenyl-2,4-dihydro-1H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 1-acetyl-2-phenyl-2H-3,1-benzoxazin-4-one

Database IDs

• PubChem SID: 164247910
• PubChem CID: 4358848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7573254
• LogD (pH = 7.4): 2.7573254
• Log P: 2.7573254
• Molar Refractivity: 73.4434 cm^3
• Polarizability: 28.48367 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds