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

• ChemBase ID: 204582
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H23NO5/c1-4-5-16-11-20(25)29-22-14(2)21-17(10-19(16)22)12-24(13-28-21)18-8-6-15(7-9-18)23(26)27-3/h6-11H,4-5,12-13H2,1-3H3
• InChIKey: DZGCFXLGFNFLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260492
• PubChem CID: 1769101

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.1022115
• LogD (pH = 7.4): 5.1022115
• Log P: 5.1022115
• Molar Refractivity: 110.444 cm^3
• Polarizability: 41.771454 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds