(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 196598
• Molecular Formular: C23H22N2O8
• Molecular Mass: 454.42938
• Monoisotopic Mass: 454.13761567
• SMILES: C1(N2[C@H](C(=O)Nc3cc4c(OCCO4)cc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H22N2O8/c1-29-16-7-4-13-19(20(16)30-2)23(28)33-22(13)25-14(5-8-18(25)26)21(27)24-12-3-6-15-17(11-12)32-10-9-31-15/h3-4,6-7,11,14,22H,5,8-10H2,1-2H3,(H,24,27)/t14-,22?/m0/s1
• InChIKey: CDQBUKSGKHNFNH-XLEXHMCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252508
• PubChem CID: 16398816

CALCULATED PROPERTIES

• Acid pKa: 13.409976
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6484015
• LogD (pH = 7.4): 1.648401
• Log P: 1.6484015
• Molar Refractivity: 114.5521 cm^3
• Polarizability: 43.979824 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: Derivatives & analogs of Natural Compounds