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

• ChemBase ID: 216592
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12c3c(OCN(C3)Cc3ccccc3)ccc2c(c(c(=O)o1)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc1c2CN(CO1)Cc1ccccc1
• InChI: InChI=1S/C22H21NO5/c1-14-16-8-9-19-18(21(16)28-22(25)17(14)10-20(24)26-2)12-23(13-27-19)11-15-6-4-3-5-7-15/h3-9H,10-13H2,1-2H3
• InChIKey: ORIXZHZFROOQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272502
• PubChem CID: 4913761

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1336892
• LogD (pH = 7.4): 3.1944678
• Log P: 3.1953003
• Molar Refractivity: 103.6822 cm^3
• Polarizability: 40.417118 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds