3-(2,2-diphenylethyl)-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 204586
• Molecular Formular: C28H27NO3
• Molecular Mass: 425.51888
• Monoisotopic Mass: 425.19909373
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-3-20-15-26(30)32-28-19(2)27-23(14-24(20)28)16-29(18-31-27)17-25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,25H,3,16-18H2,1-2H3
• InChIKey: ZZAPLDURMRDTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260496
• PubChem CID: 1769107

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.264577
• LogD (pH = 7.4): 6.2270265
• Log P: 6.2749567
• Molar Refractivity: 127.2534 cm^3
• Polarizability: 49.119415 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