N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(furan-2-yl)-2-oxoacetamide

• ChemBase ID: 576718
• Molecular Formular: C17H15FN2O4
• Molecular Mass: 330.3104032
• Monoisotopic Mass: 330.10158519
• SMILES: N1(C(=O)CC(NC(=O)C(=O)c2occc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C17H15FN2O4/c18-12-4-1-3-11(7-12)9-20-10-13(8-15(20)21)19-17(23)16(22)14-5-2-6-24-14/h1-7,13H,8-10H2,(H,19,23)
• InChIKey: HOJVMKLMBDTMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(furan-2-yl)-2-oxoacetamide
• IUPAC Traditional name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(furan-2-yl)-2-oxoacetamide
• Synonyms: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(2-furyl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.971631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.078289
• LogD (pH = 7.4): 1.0781871
• Log P: 1.0782903
• Molar Refractivity: 82.2953 cm^3
• Polarizability: 31.20755 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -2.82
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5