N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase ID: 601518
• Molecular Formular: C16H21FN2O3
• Molecular Mass: 308.3479432
• Monoisotopic Mass: 308.15362076
• SMILES: N1(C(=O)CCC1)CC(=O)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1CCCC1=O)Cc1ccccc1F
• InChI: InChI=1S/C16H21FN2O3/c1-22-10-9-19(11-13-5-2-3-6-14(13)17)16(21)12-18-8-4-7-15(18)20/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: HZQCHBHPHPALGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• Synonyms: N-(2-fluorobenzyl)-N-(2-methoxyethyl)-2-(2-oxopyrrolidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 19.407843
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5826591
• LogD (pH = 7.4): 0.5826591
• Log P: 0.5826591
• Molar Refractivity: 80.7273 cm^3
• Polarizability: 30.840673 Å^3
• Polar Surface Area: 49.85 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 1.02
• LOG S: -2.32
• Polar Surface Area: 49.85 Å^2