9-(2,5-dimethylphenyl)-4-propyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 206171
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1c(ccc(c1)C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1cc(C)ccc1C
• InChI: InChI=1S/C22H23NO3/c1-4-5-16-11-21(24)26-22-17(16)8-9-20-18(22)12-23(13-25-20)19-10-14(2)6-7-15(19)3/h6-11H,4-5,12-13H2,1-3H3
• InChIKey: MWXXATIEYKOMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,5-dimethylphenyl)-4-propyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(2,5-dimethylphenyl)-4-propyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164262081
• PubChem CID: 1807009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.612156
• LogD (pH = 7.4): 5.612156
• Log P: 5.612156
• Molar Refractivity: 103.4599 cm^3
• Polarizability: 39.10995 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds