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

• ChemBase ID: 216680
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c(c(c(c(=O)o1)CC(=O)OC)C)cc1c(c2C)OCN(C1)Cc1ccccc1
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)OCN(C1)Cc1ccccc1
• InChI: InChI=1S/C23H23NO5/c1-14-18-9-17-12-24(11-16-7-5-4-6-8-16)13-28-21(17)15(2)22(18)29-23(26)19(14)10-20(25)27-3/h4-9H,10-13H2,1-3H3
• InChIKey: GALGFNNOQOIMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272590
• PubChem CID: 4913833

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6061285
• LogD (pH = 7.4): 3.707267
• Log P: 3.7087216
• Molar Refractivity: 108.7234 cm^3
• Polarizability: 42.182205 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