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

• ChemBase ID: 204026
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)N1COc2c(C1)c1oc(=O)cc(c1cc2)CC
• InChI: InChI=1S/C21H21NO3/c1-3-14-6-5-7-16(10-14)22-12-18-19(24-13-22)9-8-17-15(4-2)11-20(23)25-21(17)18/h5-11H,3-4,12-13H2,1-2H3
• InChIKey: CLGURCHTOBHDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259936
• PubChem CID: 1767564

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.098735
• LogD (pH = 7.4): 5.098735
• Log P: 5.098735
• Molar Refractivity: 98.4187 cm^3
• Polarizability: 37.344234 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds