6,7-dimethoxy-2-phenyl-4H-3,1-benzoxazin-4-one

• ChemBase ID: 186767
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: c12c(=O)oc(nc1cc(c(c2)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc2nc(oc(=O)c2cc1OC)c1ccccc1
• InChI: InChI=1S/C16H13NO4/c1-19-13-8-11-12(9-14(13)20-2)17-15(21-16(11)18)10-6-4-3-5-7-10/h3-9H,1-2H3
• InChIKey: JRVYMJGUMHLBKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-phenyl-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-2-phenyl-3,1-benzoxazin-4-one

Database IDs

• PubChem SID: 164242677
• PubChem CID: 750444

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.041433
• LogD (pH = 7.4): 3.041433
• Log P: 3.041433
• Molar Refractivity: 79.037 cm^3
• Polarizability: 29.345705 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds