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

• ChemBase ID: 195285
• Molecular Formular: C25H28N2O6
• Molecular Mass: 452.49962
• Monoisotopic Mass: 452.19473663
• SMILES: C1(N2[C@H](C(=O)Nc3ccc(cc3)CCCC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C25H28N2O6/c1-4-5-6-15-7-9-16(10-8-15)26-23(29)18-12-14-20(28)27(18)24-17-11-13-19(31-2)22(32-3)21(17)25(30)33-24/h7-11,13,18,24H,4-6,12,14H2,1-3H3,(H,26,29)/t18-,24?/m0/s1
• InChIKey: XLQUZERGRDIHNH-VEXWJQHLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251195
• PubChem CID: 16398542

CALCULATED PROPERTIES

• Acid pKa: 13.583261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9823964
• LogD (pH = 7.4): 3.9823961
• Log P: 3.9823964
• Molar Refractivity: 122.4389 cm^3
• Polarizability: 46.854397 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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