N-benzyl-N-ethyl-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase ID: 448433
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1ccccc1)CC)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C22H23FN2O3/c1-3-25(15-16-8-5-4-6-9-16)20(27)14-22(13-19(26)24(2)21(22)28)17-10-7-11-18(23)12-17/h4-12H,3,13-15H2,1-2H3
• InChIKey: BXUWLKVGDYRLTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethyl-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-benzyl-N-ethyl-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetamide
• Synonyms: N-benzyl-N-ethyl-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.634188
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4517283
• LogD (pH = 7.4): 2.4517286
• Log P: 2.4517286
• Molar Refractivity: 103.8082 cm^3
• Polarizability: 39.765747 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -4.41
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5