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

• ChemBase ID: 197988
• Molecular Formular: C23H24N2O8
• Molecular Mass: 456.44526
• Monoisotopic Mass: 456.15326574
• SMILES: C1(N2[C@H](C(=O)Nc3c(cc(cc3)OC)OC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C23H24N2O8/c1-29-12-5-7-14(17(11-12)31-3)24-21(27)15-8-10-18(26)25(15)22-13-6-9-16(30-2)20(32-4)19(13)23(28)33-22/h5-7,9,11,15,22H,8,10H2,1-4H3,(H,24,27)/t15-,22?/m0/s1
• InChIKey: OJIGSDRDNXZEGU-UEDXYCIISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253898
• PubChem CID: 16399080

CALCULATED PROPERTIES

• Acid pKa: 12.180535
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8199263
• LogD (pH = 7.4): 1.8199196
• Log P: 1.8199264
• Molar Refractivity: 116.5211 cm^3
• Polarizability: 44.691067 Å^3
• Polar Surface Area: 112.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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