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

• ChemBase ID: 196189
• Molecular Formular: C22H21BrN2O6
• Molecular Mass: 489.31594
• Monoisotopic Mass: 488.0582984
• SMILES: C1(N2[C@H](C(=O)Nc3cc(c(cc3)Br)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(c(c1)C)Br
• InChI: InChI=1S/C22H21BrN2O6/c1-11-10-12(4-6-14(11)23)24-20(27)15-7-9-17(26)25(15)21-13-5-8-16(29-2)19(30-3)18(13)22(28)31-21/h4-6,8,10,15,21H,7,9H2,1-3H3,(H,24,27)/t15-,21?/m0/s1
• InChIKey: ASHXJPBNBMVBDV-ZDGMYTEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252099
• PubChem CID: 16398733

CALCULATED PROPERTIES

• Molar Refractivity: 116.2587 cm^3
• Polarizability: 44.22728 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.296017
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.417443
• LogD (pH = 7.4): 3.4174423
• Log P: 3.417443

PROPERTIES

Product Information

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