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

• ChemBase ID: 206301
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H23NO5/c1-3-4-5-16-12-21(25)29-22-18(16)10-11-20-19(22)13-24(14-28-20)17-8-6-15(7-9-17)23(26)27-2/h6-12H,3-5,13-14H2,1-2H3
• InChIKey: HAPBUTFCYJLPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262211
• PubChem CID: 1807381

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.033359
• LogD (pH = 7.4): 5.033359
• Log P: 5.033359
• Molar Refractivity: 110.0038 cm^3
• Polarizability: 41.845665 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds