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

• ChemBase ID: 207192
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1cc(c(cc1)C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H21NO3/c1-4-15-10-20(23)25-21-17(15)7-8-19-18(21)11-22(12-24-19)16-6-5-13(2)14(3)9-16/h5-10H,4,11-12H2,1-3H3
• InChIKey: PPPHUHDJCVWKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263102
• PubChem CID: 1778331

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1675873
• LogD (pH = 7.4): 5.1675873
• Log P: 5.1675873
• Molar Refractivity: 98.8589 cm^3
• Polarizability: 37.266277 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds