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

• ChemBase ID: 199383
• Molecular Formular: C23H32N2O6
• Molecular Mass: 432.50998
• Monoisotopic Mass: 432.22603675
• SMILES: C1(N2[C@H](C(=O)NCC(CC)CCCC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: CCCCC(CNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC)CC
• InChI: InChI=1S/C23H32N2O6/c1-5-7-8-14(6-2)13-24-21(27)16-10-12-18(26)25(16)22-15-9-11-17(29-3)20(30-4)19(15)23(28)31-22/h9,11,14,16,22H,5-8,10,12-13H2,1-4H3,(H,24,27)/t14?,16-,22?/m0/s1
• InChIKey: VOLPMNCHOWNEMH-DRCDNIGYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255293
• PubChem CID: 16399395

CALCULATED PROPERTIES

• Acid pKa: 14.763111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1402783
• LogD (pH = 7.4): 3.1402783
• Log P: 3.1402783
• Molar Refractivity: 114.1845 cm^3
• Polarizability: 44.732807 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds