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

• ChemBase ID: 206273
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)C(c1ccccc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)C(c1ccccc1)C
• InChI: InChI=1S/C21H21NO3/c1-3-15-11-20(23)25-21-17(15)9-10-19-18(21)12-22(13-24-19)14(2)16-7-5-4-6-8-16/h4-11,14H,3,12-13H2,1-2H3
• InChIKey: UAWDMSXWKSKYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262183
• PubChem CID: 3777604

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.290334
• LogD (pH = 7.4): 4.3892536
• Log P: 4.3906727
• Molar Refractivity: 97.3094 cm^3
• Polarizability: 37.811848 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds