(2S)-N-(furan-2-ylmethyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 195651
• Molecular Formular: C18H16N2O5
• Molecular Mass: 340.33004
• Monoisotopic Mass: 340.10592162
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCc2occc2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NCc1ccco1
• InChI: InChI=1S/C18H16N2O5/c21-15-8-7-14(16(22)19-10-11-4-3-9-24-11)20(15)17-12-5-1-2-6-13(12)18(23)25-17/h1-6,9,14,17H,7-8,10H2,(H,19,22)/t14-,17?/m0/s1
• InChIKey: MQMMDOTWWLDUGO-MBIQTGHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(furan-2-ylmethyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(furan-2-ylmethyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164251561
• PubChem CID: 16398622

CALCULATED PROPERTIES

• Acid pKa: 12.5827265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2177627
• LogD (pH = 7.4): 1.2177602
• Log P: 1.2177628
• Molar Refractivity: 86.1134 cm^3
• Polarizability: 33.289387 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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