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

• ChemBase ID: 199452
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)C)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H25NO3/c1-3-4-5-18-12-22(25)27-23-19(18)10-11-21-20(23)14-24(15-26-21)13-17-8-6-16(2)7-9-17/h6-12H,3-5,13-15H2,1-2H3
• InChIKey: GBXRAHRWIOEDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255362
• PubChem CID: 1755462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.313972
• LogD (pH = 7.4): 5.3758082
• Log P: 5.376656
• Molar Refractivity: 107.1338 cm^3
• Polarizability: 41.421986 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds