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

• ChemBase ID: 205154
• Molecular Formular: C27H24ClNO3
• Molecular Mass: 445.93736
• Monoisotopic Mass: 445.14447131
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C27H24ClNO3/c1-17-23-13-21-15-29(14-20-8-10-22(28)11-9-20)16-31-25(21)18(2)26(23)32-27(30)24(17)12-19-6-4-3-5-7-19/h3-11,13H,12,14-16H2,1-2H3
• InChIKey: HOIVKTOGSZZCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261064
• PubChem CID: 1772094

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.6018553
• LogD (pH = 7.4): 6.6206727
• Log P: 6.620918
• Molar Refractivity: 127.1887 cm^3
• Polarizability: 49.187843 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