10-methyl-6-phenyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 205968
• Molecular Formular: C26H20F3NO3
• Molecular Mass: 451.4371096
• Monoisotopic Mass: 451.13952817
• SMILES: c12c(c(c3c(c2)CN(CO3)Cc2cc(C(F)(F)F)ccc2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1)c1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H20F3NO3/c1-16-24-19(11-22-21(12-23(31)33-25(16)22)18-7-3-2-4-8-18)14-30(15-32-24)13-17-6-5-9-20(10-17)26(27,28)29/h2-12H,13-15H2,1H3
• InChIKey: LBSCMUSFAAVURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-6-phenyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 10-methyl-6-phenyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164261878
• PubChem CID: 1806310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0412827
• LogD (pH = 7.4): 6.0544324
• Log P: 6.0546026
• Molar Refractivity: 128.5752 cm^3
• Polarizability: 44.59063 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds