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

• ChemBase ID: 204230
• Molecular Formular: C27H24ClNO4
• Molecular Mass: 461.93676
• Monoisotopic Mass: 461.13938593
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C27H24ClNO4/c1-16-21-12-19-14-29(20-9-10-24(31-3)23(28)13-20)15-32-25(19)17(2)26(21)33-27(30)22(16)11-18-7-5-4-6-8-18/h4-10,12-13H,11,14-15H2,1-3H3
• InChIKey: ZYXOAOYMJBTLFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260140
• PubChem CID: 1768176

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.629894
• LogD (pH = 7.4): 6.629894
• Log P: 6.629894
• Molar Refractivity: 129.5378 cm^3
• Polarizability: 49.498684 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds