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

• ChemBase ID: 205463
• Molecular Formular: C25H27NO5
• Molecular Mass: 421.48558
• Monoisotopic Mass: 421.18892297
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)CCCC
• InChI: InChI=1S/C25H27NO5/c1-3-5-6-18-14-23(27)31-24-20(18)11-12-22-21(24)15-26(16-30-22)19-9-7-17(8-10-19)25(28)29-13-4-2/h7-12,14H,3-6,13,15-16H2,1-2H3
• InChIKey: BHILXUIWTXFCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261373
• PubChem CID: 1773375

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.912689
• LogD (pH = 7.4): 5.912689
• Log P: 5.912689
• Molar Refractivity: 119.2764 cm^3
• Polarizability: 45.52453 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds