N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(phenylsulfanyl)ethyl]acetamide

• ChemBase ID: 521523
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(CCSc1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1CC(CC1=O)c1ccccc1)CCSc1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-22(12-13-26-19-10-6-3-7-11-19)21(25)16-23-15-18(14-20(23)24)17-8-4-2-5-9-17/h2-11,18H,12-16H2,1H3
• InChIKey: IDXSCSSZIXTRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(phenylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(phenylsulfanyl)ethyl]acetamide
• Synonyms: N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(phenylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.503923
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.431489
• LogD (pH = 7.4): 2.431489
• Log P: 2.431489
• Molar Refractivity: 106.4725 cm^3
• Polarizability: 41.23025 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.97
• LOG S: -4.42
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7