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

• ChemBase ID: 204799
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)C
• InChI: InChI=1S/C21H21NO3/c1-3-4-15-11-20(23)25-21-17(15)9-10-19-18(21)12-22(13-24-19)16-7-5-14(2)6-8-16/h5-11H,3-4,12-13H2,1-2H3
• InChIKey: DLJCLVIKDFCHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260709
• PubChem CID: 1770429

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.098735
• LogD (pH = 7.4): 5.098735
• Log P: 5.098735
• Molar Refractivity: 98.4187 cm^3
• Polarizability: 37.344242 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