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

• ChemBase ID: 204317
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1c(C)cccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccccc1C
• InChI: InChI=1S/C21H21NO3/c1-3-6-15-11-20(23)25-21-16(15)9-10-19-17(21)12-22(13-24-19)18-8-5-4-7-14(18)2/h4-5,7-11H,3,6,12-13H2,1-2H3
• InChIKey: ZPNJDYICWNVUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260227
• PubChem CID: 1768409

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: 37.34518 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