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

• ChemBase ID: 200135
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)C)ccc1c(cc(=O)o2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H23NO3/c1-3-4-17-11-21(24)26-22-18(17)9-10-20-19(22)13-23(14-25-20)12-16-7-5-15(2)6-8-16/h5-11H,3-4,12-14H2,1-2H3
• InChIKey: ICNCURZWHGOGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256045
• PubChem CID: 908387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.869403
• LogD (pH = 7.4): 4.9312396
• Log P: 4.9320874
• Molar Refractivity: 102.5328 cm^3
• Polarizability: 39.577774 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds