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

• ChemBase ID: 204501
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)CC
• InChI: InChI=1S/C23H23NO5/c1-3-11-27-23(26)16-5-7-17(8-6-16)24-13-19-20(28-14-24)10-9-18-15(4-2)12-21(25)29-22(18)19/h5-10,12H,3-4,11,13-14H2,1-2H3
• InChIKey: LRSHXFZTUINQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260411
• PubChem CID: 1768897

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.023552
• LogD (pH = 7.4): 5.023552
• Log P: 5.023552
• Molar Refractivity: 110.0744 cm^3
• Polarizability: 41.845642 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