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

• ChemBase ID: 205340
• Molecular Formular: C27H25NO3
• Molecular Mass: 411.4923
• Monoisotopic Mass: 411.18344367
• SMILES: c12c3c(OCN(C3)CC(c3ccccc3)c3ccccc3)ccc1c(cc(=O)o2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H25NO3/c1-2-19-15-26(29)31-27-22(19)13-14-25-24(27)17-28(18-30-25)16-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,23H,2,16-18H2,1H3
• InChIKey: MLGFXNZEMSMMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261250
• PubChem CID: 1772762

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.935238
• LogD (pH = 7.4): 5.731369
• Log P: 5.7615356
• Molar Refractivity: 122.2122 cm^3
• Polarizability: 47.35118 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