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

• ChemBase ID: 207605
• Molecular Formular: C27H25NO3
• Molecular Mass: 411.4923
• Monoisotopic Mass: 411.18344367
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C)C(c1ccccc1)C
• Canonical SMILES: CC(N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H25NO3/c1-18-22-13-14-25-24(16-28(17-30-25)19(2)21-11-7-4-8-12-21)26(22)31-27(29)23(18)15-20-9-5-3-6-10-20/h3-14,19H,15-17H2,1-2H3
• InChIKey: WTUMZCGJCYKZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263515
• PubChem CID: 3812086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8203263
• LogD (pH = 7.4): 5.918618
• Log P: 5.920027
• Molar Refractivity: 121.7615 cm^3
• Polarizability: 47.4292 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