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

• ChemBase ID: 197049
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: C1(N2[C@H](C(=O)Nc3c(CC)cccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C23H24N2O6/c1-4-13-7-5-6-8-15(13)24-21(27)16-10-12-18(26)25(16)22-14-9-11-17(29-2)20(30-3)19(14)23(28)31-22/h5-9,11,16,22H,4,10,12H2,1-3H3,(H,24,27)/t16-,22?/m0/s1
• InChIKey: VGHLOPVTFSOVQA-CISYCMJJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252959
• PubChem CID: 16398900

CALCULATED PROPERTIES

• Acid pKa: 13.401191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.093259
• LogD (pH = 7.4): 3.0932586
• Log P: 3.093259
• Molar Refractivity: 113.2369 cm^3
• Polarizability: 43.187042 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: Rare Derivatives of Natural Compounds