2-(methylsulfanyl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide

• ChemBase ID: 640519
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: C(=O)(c1c(SC)cccc1)NC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: CSc1ccccc1C(=O)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-26-19-12-6-5-11-18(19)21(25)22-17-14-20(24)23(15-17)13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3,(H,22,25)
• InChIKey: HZOFCWZHZNJVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide
• Synonyms: 2-(methylthio)-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.535348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3771298
• LogD (pH = 7.4): 3.37713
• Log P: 3.37713
• Molar Refractivity: 106.8614 cm^3
• Polarizability: 41.014038 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.51
• LOG S: -4.67
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6