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

• ChemBase ID: 205590
• Molecular Formular: C26H29NO5
• Molecular Mass: 435.51216
• Monoisotopic Mass: 435.20457303
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)CCCC
• InChI: InChI=1S/C26H29NO5/c1-3-5-7-19-15-24(28)32-25-21(19)12-13-23-22(25)16-27(17-31-23)20-10-8-18(9-11-20)26(29)30-14-6-4-2/h8-13,15H,3-7,14,16-17H2,1-2H3
• InChIKey: KQLUXIZDUUWEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261500
• PubChem CID: 1773735

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.357258
• LogD (pH = 7.4): 6.357258
• Log P: 6.357258
• Molar Refractivity: 123.8774 cm^3
• Polarizability: 47.364765 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds