N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-hydroxy-2-methylbenzamide

• ChemBase ID: 524963
• Molecular Formular: C20H21FN2O3
• Molecular Mass: 356.3907432
• Monoisotopic Mass: 356.15362076
• SMILES: N1(C(=O)CC(NC(=O)c2c(c(O)ccc2)C)C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C20H21FN2O3/c1-13-17(3-2-4-18(13)24)20(26)22-16-11-19(25)23(12-16)10-9-14-5-7-15(21)8-6-14/h2-8,16,24H,9-12H2,1H3,(H,22,26)
• InChIKey: GWHXRJQYUJFSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-hydroxy-2-methylbenzamide
• IUPAC Traditional name: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-hydroxy-2-methylbenzamide
• Synonyms: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-hydroxy-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.282548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6568308
• LogD (pH = 7.4): 2.6512818
• Log P: 2.656902
• Molar Refractivity: 96.74 cm^3
• Polarizability: 36.342587 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.44
• LOG S: -3.3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5