propyl 4-{16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl}benzoate

• ChemBase ID: 206210
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCC2)c1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3
• InChI: InChI=1S/C24H23NO5/c1-2-12-28-23(26)15-6-8-16(9-7-15)25-13-20-21(29-14-25)11-10-18-17-4-3-5-19(17)24(27)30-22(18)20/h6-11H,2-5,12-14H2,1H3
• InChIKey: LFIADOFDQCCLMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-{16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-4-yl}benzoate
• IUPAC Traditional name: propyl 4-{16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-4-yl}benzoate

Database IDs

• PubChem SID: 164262120
• PubChem CID: 1807118

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9553766
• LogD (pH = 7.4): 4.9553766
• Log P: 4.9553766
• Molar Refractivity: 112.6293 cm^3
• Polarizability: 42.959885 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds