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

• ChemBase ID: 196632
• Molecular Formular: C18H22N2O7
• Molecular Mass: 378.37648
• Monoisotopic Mass: 378.14270105
• SMILES: C1(N2[C@H](C(=O)NCCOC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C18H22N2O7/c1-24-9-8-19-16(22)11-5-7-13(21)20(11)17-10-4-6-12(25-2)15(26-3)14(10)18(23)27-17/h4,6,11,17H,5,7-9H2,1-3H3,(H,19,22)/t11-,17?/m0/s1
• InChIKey: HLOUORRPJMPZAJ-PIJUOJQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252542
• PubChem CID: 16398826

CALCULATED PROPERTIES

• Acid pKa: 14.386479
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.07072498
• LogD (pH = 7.4): 0.07072494
• Log P: 0.07072499
• Molar Refractivity: 93.0798 cm^3
• Polarizability: 36.322914 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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