(2S)-N-benzyl-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 196430
• Molecular Formular: C22H22N2O6
• Molecular Mass: 410.41988
• Monoisotopic Mass: 410.14778643
• SMILES: C1(N2[C@H](C(=O)NCc3ccccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H22N2O6/c1-28-16-10-8-14-18(19(16)29-2)22(27)30-21(14)24-15(9-11-17(24)25)20(26)23-12-13-6-4-3-5-7-13/h3-8,10,15,21H,9,11-12H2,1-2H3,(H,23,26)/t15-,21?/m0/s1
• InChIKey: YDFNCVPEBZBHFU-ZDGMYTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-benzyl-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-benzyl-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252340
• PubChem CID: 16398779

CALCULATED PROPERTIES

• Acid pKa: 14.420749
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8421736
• LogD (pH = 7.4): 1.8421736
• Log P: 1.8421736
• Molar Refractivity: 106.6489 cm^3
• Polarizability: 41.43749 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds