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

• ChemBase ID: 204661
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)CC
• InChI: InChI=1S/C24H25NO5/c1-3-5-12-28-24(27)17-6-8-18(9-7-17)25-14-20-21(29-15-25)11-10-19-16(4-2)13-22(26)30-23(19)20/h6-11,13H,3-5,12,14-15H2,1-2H3
• InChIKey: BRAHBKQFWGKZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260571
• PubChem CID: 1769331

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4681206
• LogD (pH = 7.4): 5.4681206
• Log P: 5.4681206
• Molar Refractivity: 114.6754 cm^3
• Polarizability: 43.68481 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds