6-ethyl-10-methyl-3-[(4-methylphenyl)methyl]-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 205431
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)Cc1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H23NO3/c1-4-17-10-20(24)26-22-15(3)21-18(9-19(17)22)12-23(13-25-21)11-16-7-5-14(2)6-8-16/h5-10H,4,11-13H2,1-3H3
• InChIKey: BMOSQOCDSITEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-10-methyl-3-[(4-methylphenyl)methyl]-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 6-ethyl-10-methyl-3-[(4-methylphenyl)methyl]-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164261341
• PubChem CID: 1773276

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.898056
• LogD (pH = 7.4): 4.999481
• Log P: 5.0009403
• Molar Refractivity: 102.973 cm^3
• Polarizability: 39.50147 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