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

• ChemBase ID: 197894
• Molecular Formular: C18H22N2O6
• Molecular Mass: 362.37708
• Monoisotopic Mass: 362.14778643
• SMILES: C1(N2[C@H](C(=O)NCCC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: CCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C18H22N2O6/c1-4-9-19-16(22)11-6-8-13(21)20(11)17-10-5-7-12(24-2)15(25-3)14(10)18(23)26-17/h5,7,11,17H,4,6,8-9H2,1-3H3,(H,19,22)/t11-,17?/m0/s1
• InChIKey: WLYRSPDJKBYMOV-PIJUOJQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253804
• PubChem CID: 16399059

CALCULATED PROPERTIES

• Acid pKa: 14.51323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99703085
• LogD (pH = 7.4): 0.9970308
• Log P: 0.99703085
• Molar Refractivity: 91.3089 cm^3
• Polarizability: 35.580414 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