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

• ChemBase ID: 204667
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C22H23NO3/c1-13-5-7-17(8-6-13)10-23-11-18-9-19-14(2)15(3)22(24)26-21(19)16(4)20(18)25-12-23/h5-9H,10-12H2,1-4H3
• InChIKey: IQMMQSIBEKRBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260577
• PubChem CID: 1769350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.849405
• LogD (pH = 7.4): 4.9504685
• Log P: 4.951922
• Molar Refractivity: 102.7291 cm^3
• Polarizability: 39.501343 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds