3,4-dimethyl-9-(2,4,6-trimethylphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 207142
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12c3CN(c4c(cc(cc4C)C)C)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C22H23NO3/c1-12-8-13(2)20(14(3)9-12)23-10-18-19(25-11-23)7-6-17-15(4)16(5)22(24)26-21(17)18/h6-9H,10-11H2,1-5H3
• InChIKey: DGUUFNGRUNGREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-9-(2,4,6-trimethylphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 3,4-dimethyl-9-(2,4,6-trimethylphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164263052
• PubChem CID: 1778177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6319904
• LogD (pH = 7.4): 5.6319904
• Log P: 5.6319904
• Molar Refractivity: 103.6562 cm^3
• Polarizability: 39.031513 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds