(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxo-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 199911
• Molecular Formular: C18H20N2O6
• Molecular Mass: 360.3612
• Monoisotopic Mass: 360.13213637
• SMILES: C1(N2[C@H](C(=O)NCC=C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C18H20N2O6/c1-4-9-19-16(22)11-6-8-13(21)20(11)17-10-5-7-12(24-2)15(25-3)14(10)18(23)26-17/h4-5,7,11,17H,1,6,8-9H2,2-3H3,(H,19,22)/t11-,17?/m0/s1
• InChIKey: UACVAUHPJRSQCF-PIJUOJQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255821
• PubChem CID: 16399509

CALCULATED PROPERTIES

• Acid pKa: 14.349922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8489503
• LogD (pH = 7.4): 0.84895027
• Log P: 0.8489503
• Molar Refractivity: 91.199 cm^3
• Polarizability: 35.331257 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds