N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(phenylsulfanyl)acetamide

• ChemBase ID: 863013
• Molecular Formular: C19H19FN2O2S
• Molecular Mass: 358.4297632
• Monoisotopic Mass: 358.11512708
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1cccc(c1)F)CSc1ccccc1
• InChI: InChI=1S/C19H19FN2O2S/c20-15-6-4-5-14(9-15)11-22-12-16(10-19(22)24)21-18(23)13-25-17-7-2-1-3-8-17/h1-9,16H,10-13H2,(H,21,23)
• InChIKey: UEKYIHVDHHYFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(phenylsulfanyl)acetamide
• Synonyms: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.579654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2956686
• LogD (pH = 7.4): 2.2956686
• Log P: 2.2956686
• Molar Refractivity: 96.6978 cm^3
• Polarizability: 37.209957 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.74
• LOG S: -3.72
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6