N-(1H-1,3-benzodiazol-2-yl)-2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamide

• ChemBase ID: 217005
• Molecular Formular: C26H25N3O5
• Molecular Mass: 459.4938
• Monoisotopic Mass: 459.17942092
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)Nc2nc3c([nH]2)cccc3)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C26H25N3O5/c1-26(2)11-10-16-19(34-26)12-20(22-14-6-5-7-15(14)24(31)33-23(16)22)32-13-21(30)29-25-27-17-8-3-4-9-18(17)28-25/h3-4,8-9,12H,5-7,10-11,13H2,1-2H3,(H2,27,28,29,30)
• InChIKey: UISAFQZQGRDGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamide

Database IDs

• PubChem SID: 164272915
• PubChem CID: 16407148

CALCULATED PROPERTIES

• Acid pKa: 9.433862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.207712
• LogD (pH = 7.4): 4.204474
• Log P: 4.208207
• Molar Refractivity: 125.6262 cm^3
• Polarizability: 49.047474 Å^3
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds