1-(2-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase ID: 561948
• Molecular Formular: C17H21FN2O3
• Molecular Mass: 320.3586432
• Monoisotopic Mass: 320.15362076
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C17H21FN2O3/c18-14-5-3-13(4-6-14)10-15-11-20(8-9-23-15)17(22)12-19-7-1-2-16(19)21/h3-6,15H,1-2,7-12H2
• InChIKey: CCXCWZDACZIXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)pyrrolidin-2-one
• Synonyms: 1-{2-[2-(4-fluorobenzyl)-4-morpholinyl]-2-oxoethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.430147
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75956243
• LogD (pH = 7.4): 0.7595625
• Log P: 0.7595625
• Molar Refractivity: 83.1835 cm^3
• Polarizability: 31.95887 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.86
• LOG S: -1.39
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4