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

• ChemBase ID: 198136
• Molecular Formular: C22H30N2O7
• Molecular Mass: 434.4828
• Monoisotopic Mass: 434.20530131
• SMILES: C1(N2[C@H](C(=O)NCCCOCCCC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: CCCCOCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C22H30N2O7/c1-4-5-12-30-13-6-11-23-20(26)15-8-10-17(25)24(15)21-14-7-9-16(28-2)19(29-3)18(14)22(27)31-21/h7,9,15,21H,4-6,8,10-13H2,1-3H3,(H,23,26)/t15-,21?/m0/s1
• InChIKey: IFHSVZMHIXSYIM-ZDGMYTEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254046
• PubChem CID: 16399107

CALCULATED PROPERTIES

• Acid pKa: 14.680782
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4545838
• LogD (pH = 7.4): 1.4545838
• Log P: 1.4545838
• Molar Refractivity: 111.8188 cm^3
• Polarizability: 43.629635 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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