(2S)-N-[4-(benzyloxy)phenyl]-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 195635
• Molecular Formular: C28H26N2O7
• Molecular Mass: 502.51524
• Monoisotopic Mass: 502.17400118
• SMILES: C1(N2[C@H](C(=O)Nc3ccc(OCc4ccccc4)cc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C28H26N2O7/c1-34-22-14-12-20-24(25(22)35-2)28(33)37-27(20)30-21(13-15-23(30)31)26(32)29-18-8-10-19(11-9-18)36-16-17-6-4-3-5-7-17/h3-12,14,21,27H,13,15-16H2,1-2H3,(H,29,32)/t21-,27?/m0/s1
• InChIKey: ISNJYRUXROBXKQ-LWAJAQLZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251545
• PubChem CID: 16398617

CALCULATED PROPERTIES

• Acid pKa: 13.769777
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7020707
• LogD (pH = 7.4): 3.7020707
• Log P: 3.7020707
• Molar Refractivity: 134.6705 cm^3
• Polarizability: 51.67357 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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