methyl 4-{3-benzyl-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate

• ChemBase ID: 204449
• Molecular Formular: C27H23NO5
• Molecular Mass: 441.47522
• Monoisotopic Mass: 441.15762284
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C27H23NO5/c1-17-21-12-13-24-23(25(21)33-27(30)22(17)14-18-6-4-3-5-7-18)15-28(16-32-24)20-10-8-19(9-11-20)26(29)31-2/h3-13H,14-16H2,1-2H3
• InChIKey: GZJDTWWNIVBZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{3-benzyl-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate
• IUPAC Traditional name: methyl 4-{3-benzyl-4-methyl-2-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate

Database IDs

• PubChem SID: 164260359
• PubChem CID: 1768782

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.673576
• LogD (pH = 7.4): 5.673576
• Log P: 5.673576
• Molar Refractivity: 125.2539 cm^3
• Polarizability: 47.748726 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