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

• ChemBase ID: 205371
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1c(cc(cc1)C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1C)C
• InChI: InChI=1S/C23H25NO3/c1-4-5-6-17-12-22(25)27-23-18(17)8-10-21-19(23)13-24(14-26-21)20-9-7-15(2)11-16(20)3/h7-12H,4-6,13-14H2,1-3H3
• InChIKey: XHDKFCSANLSTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261281
• PubChem CID: 1772887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0567245
• LogD (pH = 7.4): 6.0567245
• Log P: 6.0567245
• Molar Refractivity: 108.0609 cm^3
• Polarizability: 40.952827 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