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

• ChemBase ID: 197008
• Molecular Formular: C25H28N2O7
• Molecular Mass: 468.49902
• Monoisotopic Mass: 468.18965125
• SMILES: C1(N2[C@H](C(=O)Nc3ccc(cc3)OCCCC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C25H28N2O7/c1-4-5-14-33-16-8-6-15(7-9-16)26-23(29)18-11-13-20(28)27(18)24-17-10-12-19(31-2)22(32-3)21(17)25(30)34-24/h6-10,12,18,24H,4-5,11,13-14H2,1-3H3,(H,26,29)/t18-,24?/m0/s1
• InChIKey: YLJPLASMLMRLTJ-VEXWJQHLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252918
• PubChem CID: 16398889

CALCULATED PROPERTIES

• Acid pKa: 13.782803
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3014967
• LogD (pH = 7.4): 3.3014965
• Log P: 3.3014967
• Molar Refractivity: 123.9315 cm^3
• Polarizability: 47.635075 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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