7-benzyl-6,10-dimethyl-3-(3-methylphenyl)-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 204276
• Molecular Formular: C27H25NO3
• Molecular Mass: 411.4923
• Monoisotopic Mass: 411.18344367
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C27H25NO3/c1-17-8-7-11-22(12-17)28-15-21-14-23-18(2)24(13-20-9-5-4-6-10-20)27(29)31-26(23)19(3)25(21)30-16-28/h4-12,14H,13,15-16H2,1-3H3
• InChIKey: CLQSEPWZDQNSIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-6,10-dimethyl-3-(3-methylphenyl)-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 7-benzyl-6,10-dimethyl-3-(3-methylphenyl)-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164260186
• PubChem CID: 1768306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.696942
• LogD (pH = 7.4): 6.696942
• Log P: 6.696942
• Molar Refractivity: 123.311 cm^3
• Polarizability: 46.879738 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