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

• ChemBase ID: 205337
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c3c(OCN(C3)CCc3ccccc3)ccc1c(cc(=O)o2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)CCc1ccccc1
• InChI: InChI=1S/C21H21NO3/c1-2-16-12-20(23)25-21-17(16)8-9-19-18(21)13-22(14-24-19)11-10-15-6-4-3-5-7-15/h3-9,12H,2,10-11,13-14H2,1H3
• InChIKey: JQRXIJLVZSJAEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261247
• PubChem CID: 1772751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9453332
• LogD (pH = 7.4): 4.256908
• Log P: 4.2627587
• Molar Refractivity: 97.6456 cm^3
• Polarizability: 37.736954 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds