N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218061
• Molecular Formular: C22H22N2O6
• Molecular Mass: 410.41988
• Monoisotopic Mass: 410.14778643
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1c(cc(cc1)OC)OC)C=C3)CN(C2=O)Cc1occc1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccco1)O2
• InChI: InChI=1S/C22H22N2O6/c1-27-13-5-6-15(17(10-13)28-2)23-20(25)18-16-7-8-22(30-16)12-24(21(26)19(18)22)11-14-4-3-9-29-14/h3-10,16,18-19H,11-12H2,1-2H3,(H,23,25)/t16-,18-,19+,22-/m1/s1
• InChIKey: NXAYTYPSBKIVNE-NSAZKJPHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273971
• PubChem CID: 25583027

CALCULATED PROPERTIES

• Acid pKa: 12.538984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.059208
• LogD (pH = 7.4): 1.0592052
• Log P: 1.0592082
• Molar Refractivity: 108.1587 cm^3
• Polarizability: 40.98269 Å^3
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds