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

• ChemBase ID: 195850
• Molecular Formular: C19H24N2O7
• Molecular Mass: 392.40306
• Monoisotopic Mass: 392.15835112
• SMILES: C1(N2[C@H](C(=O)NCCCOC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C19H24N2O7/c1-25-10-4-9-20-17(23)12-6-8-14(22)21(12)18-11-5-7-13(26-2)16(27-3)15(11)19(24)28-18/h5,7,12,18H,4,6,8-10H2,1-3H3,(H,20,23)/t12-,18?/m0/s1
• InChIKey: YFOZPTMZYKNHPG-RSXQAXDFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251760
• PubChem CID: 16398668

CALCULATED PROPERTIES

• Acid pKa: 14.525194
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.13068472
• LogD (pH = 7.4): 0.13068469
• Log P: 0.13068472
• Molar Refractivity: 97.9452 cm^3
• Polarizability: 38.147247 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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