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

• ChemBase ID: 207597
• Molecular Formular: C26H23NO3
• Molecular Mass: 397.46572
• Monoisotopic Mass: 397.1677936
• SMILES: c12c3c(OCN(C3)CC(c3ccccc3)c3ccccc3)ccc1c(cc(=O)o2)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H23NO3/c1-18-14-25(28)30-26-21(18)12-13-24-23(26)16-27(17-29-24)15-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-14,22H,15-17H2,1H3
• InChIKey: LJTYITRZKIZHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263507
• PubChem CID: 1780187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.489007
• LogD (pH = 7.4): 5.286669
• Log P: 5.316967
• Molar Refractivity: 117.6112 cm^3
• Polarizability: 45.50603 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