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

• ChemBase ID: 203962
• Molecular Formular: C28H27NO3
• Molecular Mass: 425.51888
• Monoisotopic Mass: 425.19909373
• SMILES: c12c3c(OCN(C3)CC(c3ccccc3)c3ccccc3)ccc1c(cc(=O)o2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-2-9-22-16-27(30)32-28-23(22)14-15-26-25(28)18-29(19-31-26)17-24(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-16,24H,2,9,17-19H2,1H3
• InChIKey: CXLPGPWGFNPSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259872
• PubChem CID: 1767359

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.379944
• LogD (pH = 7.4): 6.1759486
• Log P: 6.2061043
• Molar Refractivity: 126.8132 cm^3
• Polarizability: 49.1966 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds