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

• ChemBase ID: 207419
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C23H25NO3/c1-4-5-6-17-7-9-18(10-8-17)24-13-20-21(26-14-24)12-11-19-15(2)16(3)23(25)27-22(19)20/h7-12H,4-6,13-14H2,1-3H3
• InChIKey: HGGCAPHUDVRLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263329
• PubChem CID: 1779703

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.9388537
• LogD (pH = 7.4): 5.9388537
• Log P: 5.9388537
• Molar Refractivity: 107.3768 cm^3
• Polarizability: 41.029793 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds