2-(methylsulfanyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase ID: 839340
• Molecular Formular: C18H20N2O2S
• Molecular Mass: 328.4286
• Monoisotopic Mass: 328.12454889
• SMILES: N1(C(=O)CC(C1)NC(=O)CSC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CSCC(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C18H20N2O2S/c1-23-12-17(21)19-15-9-18(22)20(11-15)10-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,15H,9-12H2,1H3,(H,19,21)
• InChIKey: DVWPCDNDMAXZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• Synonyms: 2-(methylthio)-N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Log P: 1.76456
• Molar Refractivity: 93.0064 cm^3
• Polarizability: 37.319454 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.544673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7645599
• LogD (pH = 7.4): 1.76456

供应商提供(Chembridge)

• Log P: 3.17
• LOG S: -3.18
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1