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

• ChemBase ID: 197144
• Molecular Formular: C21H26N2O6
• Molecular Mass: 402.44094
• Monoisotopic Mass: 402.17908656
• SMILES: C1(N2[C@H](C(=O)NC3CCCCC3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C21H26N2O6/c1-27-15-10-8-13-17(18(15)28-2)21(26)29-20(13)23-14(9-11-16(23)24)19(25)22-12-6-4-3-5-7-12/h8,10,12,14,20H,3-7,9,11H2,1-2H3,(H,22,25)/t14-,20?/m0/s1
• InChIKey: LJOYDAQVTHNESX-PVCZSOGJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253054
• PubChem CID: 16398919

CALCULATED PROPERTIES

• Acid pKa: 14.511313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.916971
• LogD (pH = 7.4): 1.916971
• Log P: 1.916971
• Molar Refractivity: 103.0505 cm^3
• Polarizability: 40.353786 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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