3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 342568
• Molecular Formular: C22H24F2N2O3
• Molecular Mass: 402.4343664
• Monoisotopic Mass: 402.17549908
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCc2c(F)cccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCc2ccccc2F)CCC(=O)N1
• InChI: InChI=1S/C22H24F2N2O3/c1-29-17-7-6-15(19(24)12-17)13-22(11-9-21(28)26-22)10-8-20(27)25-14-16-4-2-3-5-18(16)23/h2-7,12H,8-11,13-14H2,1H3,(H,25,27)(H,26,28)
• InChIKey: GSFVTKSKXBKTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.895663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6896572
• LogD (pH = 7.4): 2.689656
• Log P: 2.6896572
• Molar Refractivity: 104.9518 cm^3
• Polarizability: 40.078423 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -3.04
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7