4-methyl-9-[4-(propan-2-yl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 198474
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H21NO3/c1-13(2)15-4-6-16(7-5-15)22-11-18-19(24-12-22)9-8-17-14(3)10-20(23)25-21(17)18/h4-10,13H,11-12H2,1-3H3
• InChIKey: ITRVYCIILFWIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-9-[4-(propan-2-yl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(4-isopropylphenyl)-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164254384
• PubChem CID: 907729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.941185
• LogD (pH = 7.4): 4.941185
• Log P: 4.941185
• Molar Refractivity: 98.3663 cm^3
• Polarizability: 37.342747 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds