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

• ChemBase ID: 831827
• Molecular Formular: C19H19FN2O2
• Molecular Mass: 326.3647632
• Monoisotopic Mass: 326.14305608
• SMILES: N1(C(=O)CC(NC(=O)c2c(C)cccc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1ccccc1C
• InChI: InChI=1S/C19H19FN2O2/c1-13-4-2-3-5-17(13)19(24)21-16-10-18(23)22(12-16)11-14-6-8-15(20)9-7-14/h2-9,16H,10-12H2,1H3,(H,21,24)
• InChIKey: URRVWVBTDRHASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.671806
• LogD (pH = 7.4): 2.6718063
• Log P: 2.6718063
• Molar Refractivity: 90.0041 cm^3
• Polarizability: 33.872112 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -4.04
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4