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

• ChemBase ID: 202021
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)C)ccc1c(cc(=O)o2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H21NO3/c1-3-16-10-20(23)25-21-17(16)8-9-19-18(21)12-22(13-24-19)11-15-6-4-14(2)5-7-15/h4-10H,3,11-13H2,1-2H3
• InChIKey: YTINLMADNOKSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257931
• PubChem CID: 909025

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.4866705
• Log P: 4.487519
• Molar Refractivity: 97.9318 cm^3
• Polarizability: 37.733833 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.424811

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds