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

• ChemBase ID: 205105
• Molecular Formular: C31H25NO3
• Molecular Mass: 459.5351
• Monoisotopic Mass: 459.18344367
• SMILES: c12c3c(OCN(C3)CC(c3ccccc3)c3ccccc3)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c1CN(COc1cc2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H25NO3/c33-30-18-26(22-10-4-1-5-11-22)25-16-17-29-28(31(25)35-30)20-32(21-34-29)19-27(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-18,27H,19-21H2
• InChIKey: NZXXWWKLIGKCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261015
• PubChem CID: 1771922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.636074
• LogD (pH = 7.4): 6.4215097
• Log P: 6.450771
• Molar Refractivity: 146.8819 cm^3
• Polarizability: 53.27677 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds