9-(4-tert-butylphenyl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 204551
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H23NO3/c1-14-11-20(24)26-21-17(14)9-10-19-18(21)12-23(13-25-19)16-7-5-15(6-8-16)22(2,3)4/h5-11H,12-13H2,1-4H3
• InChIKey: SDUGWVFNCYDJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260461
• PubChem CID: 1769042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2412324
• LogD (pH = 7.4): 5.2412324
• Log P: 5.2412324
• Molar Refractivity: 102.8414 cm^3
• Polarizability: 39.1851 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