N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methylfuran-3-carboxamide

• ChemBase ID: 696920
• Molecular Formular: C17H17FN2O3
• Molecular Mass: 316.3268832
• Monoisotopic Mass: 316.12232063
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2ccc(F)cc2)c(occ1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1ccoc1C
• InChI: InChI=1S/C17H17FN2O3/c1-11-15(6-7-23-11)17(22)19-14-8-16(21)20(10-14)9-12-2-4-13(18)5-3-12/h2-7,14H,8-10H2,1H3,(H,19,22)
• InChIKey: XRIKNMBVWOVFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methylfuran-3-carboxamide
• Synonyms: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.5744505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4981917
• LogD (pH = 7.4): 1.4981917
• Log P: 1.4981917
• Molar Refractivity: 82.626 cm^3
• Polarizability: 30.814816 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.29