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

• ChemBase ID: 205195
• Molecular Formular: C27H25NO3
• Molecular Mass: 411.4923
• Monoisotopic Mass: 411.18344367
• SMILES: c12c3c(OCN(C3)CC(c3ccccc3)c3ccccc3)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H25NO3/c1-18-19(2)27(29)31-26-22(18)13-14-25-24(26)16-28(17-30-25)15-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,23H,15-17H2,1-2H3
• InChIKey: XMAYVBTUIZSCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261105
• PubChem CID: 1772212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.887539
• LogD (pH = 7.4): 5.682455
• Log P: 5.7125173
• Molar Refractivity: 121.9683 cm^3
• Polarizability: 47.35106 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