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

• ChemBase ID: 207666
• Molecular Formular: C26H23NO3
• Molecular Mass: 397.46572
• Monoisotopic Mass: 397.1677936
• SMILES: c12c3c(OCN(C3)Cc3ccccc3)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1Cc1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C26H23NO3/c1-18-21-12-13-24-23(16-27(17-29-24)15-20-10-6-3-7-11-20)25(21)30-26(28)22(18)14-19-8-4-2-5-9-19/h2-13H,14-17H2,1H3
• InChIKey: KEZJISQTOFMEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263576
• PubChem CID: 1780525

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.441735
• LogD (pH = 7.4): 5.502618
• Log P: 5.503452
• Molar Refractivity: 117.3427 cm^3
• Polarizability: 45.58425 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