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

• ChemBase ID: 315488
• Molecular Formular: C19H27FN2O2
• Molecular Mass: 334.4282832
• Monoisotopic Mass: 334.20565633
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)N(CCCC)C)CCC1=O
• Canonical SMILES: CCCCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN2O2/c1-3-4-13-22(2)18(24)10-12-19(11-9-17(23)21-19)14-15-5-7-16(20)8-6-15/h5-8H,3-4,9-14H2,1-2H3,(H,21,23)
• InChIKey: KYEVZEBRBWUGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.850359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.527728
• LogD (pH = 7.4): 2.5277283
• Log P: 2.5277286
• Molar Refractivity: 92.4299 cm^3
• Polarizability: 35.620525 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -2.63
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6