3-(2H-1,3-benzodioxol-5-yl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218824
• Molecular Formular: C25H24N2O5
• Molecular Mass: 432.46846
• Monoisotopic Mass: 432.16852188
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@H]2C(=O)NCCCc1ccccc1)C=C3)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc3c(c1)OCO3)O2)NCCCc1ccccc1
• InChI: InChI=1S/C25H24N2O5/c28-23(26-12-4-7-16-5-2-1-3-6-16)21-19-10-11-25(32-19)14-27(24(29)22(21)25)17-8-9-18-20(13-17)31-15-30-18/h1-3,5-6,8-11,13,19,21-22H,4,7,12,14-15H2,(H,26,28)/t19-,21-,22+,25-/m1/s1
• InChIKey: ISMJPIZKTNKKRE-XBZNOJLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164274734
• PubChem CID: 71753315

CALCULATED PROPERTIES

• Acid pKa: 13.106712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3111572
• LogD (pH = 7.4): 2.3111565
• Log P: 2.3111575
• Molar Refractivity: 116.1835 cm^3
• Polarizability: 45.17272 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds