methyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

• ChemBase ID: 205715
• Molecular Formular: C28H25NO5
• Molecular Mass: 455.5018
• Monoisotopic Mass: 455.17327291
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C28H25NO5/c1-17-23-14-21-15-29(22-11-9-20(10-12-22)27(30)32-3)16-33-25(21)18(2)26(23)34-28(31)24(17)13-19-7-5-4-6-8-19/h4-12,14H,13,15-16H2,1-3H3
• InChIKey: VHXUCELCRFJTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate
• IUPAC Traditional name: methyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,4H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

Database IDs

• PubChem SID: 164261625
• PubChem CID: 1774635

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.1869974
• LogD (pH = 7.4): 6.1869974
• Log P: 6.1869974
• Molar Refractivity: 130.2951 cm^3
• Polarizability: 49.514984 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds