7-benzyl-6,10-dimethyl-3-(2-phenylethyl)-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 206275
• Molecular Formular: C28H27NO3
• Molecular Mass: 425.51888
• Monoisotopic Mass: 425.19909373
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)CCc1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1Cc1ccccc1)C)CCc1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-19-24-16-23-17-29(14-13-21-9-5-3-6-10-21)18-31-26(23)20(2)27(24)32-28(30)25(19)15-22-11-7-4-8-12-22/h3-12,16H,13-15,17-18H2,1-2H3
• InChIKey: YCQCQEFCFMNFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262185
• PubChem CID: 1807315

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8577123
• LogD (pH = 7.4): 6.2957745
• Log P: 6.3055344
• Molar Refractivity: 127.1389 cm^3
• Polarizability: 49.121628 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