3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide

• ChemBase ID: 520765
• Molecular Formular: C21H23F3N2O4
• Molecular Mass: 424.4135296
• Monoisotopic Mass: 424.16099189
• SMILES: C(C(F)(F)F)(c1occc1)NC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NC(C(F)(F)F)c2ccco2)CCC(=O)N1
• InChI: InChI=1S/C21H23F3N2O4/c1-29-15-6-4-14(5-7-15)13-20(11-9-18(28)26-20)10-8-17(27)25-19(21(22,23)24)16-3-2-12-30-16/h2-7,12,19H,8-11,13H2,1H3,(H,25,27)(H,26,28)
• InChIKey: YYIYIEVPHZLKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• Synonyms: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.999737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4792414
• LogD (pH = 7.4): 2.4698255
• Log P: 2.4793632
• Molar Refractivity: 102.0302 cm^3
• Polarizability: 38.759113 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -3.12
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 7