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

• ChemBase ID: 207268
• Molecular Formular: C28H27NO3
• Molecular Mass: 425.51888
• Monoisotopic Mass: 425.19909373
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)C(c1ccccc1)C
• Canonical SMILES: CC(N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-18-24-15-23-16-29(20(3)22-12-8-5-9-13-22)17-31-26(23)19(2)27(24)32-28(30)25(18)14-21-10-6-4-7-11-21/h4-13,15,20H,14,16-17H2,1-3H3
• InChIKey: AUYLVDVNNTYPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263178
• PubChem CID: 3384961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2690864
• LogD (pH = 7.4): 6.43094
• Log P: 6.4334483
• Molar Refractivity: 126.8027 cm^3
• Polarizability: 49.19745 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