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

• ChemBase ID: 197569
• Molecular Formular: C22H20N2O8
• Molecular Mass: 440.4028
• Monoisotopic Mass: 440.12196561
• SMILES: C1(N2[C@H](C(=O)Nc3cc4c(OCO4)cc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N2O8/c1-28-15-7-4-12-18(19(15)29-2)22(27)32-21(12)24-13(5-8-17(24)25)20(26)23-11-3-6-14-16(9-11)31-10-30-14/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3,(H,23,26)/t13-,21?/m0/s1
• InChIKey: YUSWJBZWFPEJFF-JRTLGTJJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253479
• PubChem CID: 16398996

CALCULATED PROPERTIES

• Acid pKa: 13.347507
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7585024
• LogD (pH = 7.4): 1.7585019
• Log P: 1.7585024
• Molar Refractivity: 109.3616 cm^3
• Polarizability: 42.151558 Å^3
• Polar Surface Area: 112.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Rare Derivatives of Natural Compounds