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

• ChemBase ID: 198163
• Molecular Formular: C22H22N2O6
• Molecular Mass: 410.41988
• Monoisotopic Mass: 410.14778643
• SMILES: C1(N2[C@H](C(=O)Nc3cc(ccc3)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C22H22N2O6/c1-12-5-4-6-13(11-12)23-20(26)15-8-10-17(25)24(15)21-14-7-9-16(28-2)19(29-3)18(14)22(27)30-21/h4-7,9,11,15,21H,8,10H2,1-3H3,(H,23,26)/t15-,21?/m0/s1
• InChIKey: DIOHAUFQAVWEOX-ZDGMYTEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254073
• PubChem CID: 16399113

CALCULATED PROPERTIES

• Acid pKa: 13.343753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6486902
• LogD (pH = 7.4): 2.6486897
• Log P: 2.6486902
• Molar Refractivity: 108.6359 cm^3
• Polarizability: 41.354477 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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