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

• ChemBase ID: 195724
• Molecular Formular: C22H22N2O7
• Molecular Mass: 426.41928
• Monoisotopic Mass: 426.14270105
• SMILES: C1(N2[C@H](C(=O)Nc3ccc(cc3)OC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C22H22N2O7/c1-28-13-6-4-12(5-7-13)23-20(26)15-9-11-17(25)24(15)21-14-8-10-16(29-2)19(30-3)18(14)22(27)31-21/h4-8,10,15,21H,9,11H2,1-3H3,(H,23,26)/t15-,21?/m0/s1
• InChIKey: MMJWYJANUZFJAW-ZDGMYTEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251634
• PubChem CID: 16398639

CALCULATED PROPERTIES

• Acid pKa: 13.791677
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9775977
• LogD (pH = 7.4): 1.9775975
• Log P: 1.9775977
• Molar Refractivity: 110.0579 cm^3
• Polarizability: 42.141506 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds