3,4-dimethyl-9-(1-phenylethyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 204557
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)C(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C21H21NO3/c1-13-14(2)21(23)25-20-17(13)9-10-19-18(20)11-22(12-24-19)15(3)16-7-5-4-6-8-16/h4-10,15H,11-12H2,1-3H3
• InChIKey: JWDBOTUBEZAKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-9-(1-phenylethyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 3,4-dimethyl-9-(1-phenylethyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260467
• PubChem CID: 3734791

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2416697
• LogD (pH = 7.4): 4.340241
• Log P: 4.3416543
• Molar Refractivity: 97.0655 cm^3
• Polarizability: 37.811726 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds