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

• ChemBase ID: 205697
• Molecular Formular: C28H25NO5
• Molecular Mass: 455.5018
• Monoisotopic Mass: 455.17327291
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccccc1)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1
• InChI: InChI=1S/C28H25NO5/c1-2-3-15-32-28(31)20-9-11-21(12-10-20)29-17-24-25(33-18-29)14-13-22-23(16-26(30)34-27(22)24)19-7-5-4-6-8-19/h4-14,16H,2-3,15,17-18H2,1H3
• InChIKey: POFXIGWYEUEVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261607
• PubChem CID: 1774584

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.157356
• LogD (pH = 7.4): 6.157356
• Log P: 6.157356
• Molar Refractivity: 139.3451 cm^3
• Polarizability: 49.582245 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