N-[2-(benzylsulfanyl)ethyl]-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 828401
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: N1(C(=O)CCC1)C(C(=O)NCCSCc1ccccc1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCCSCc1ccccc1
• InChI: InChI=1S/C16H22N2O2S/c1-13(18-10-5-8-15(18)19)16(20)17-9-11-21-12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,17,20)
• InChIKey: NRYNGYPZLONRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzylsulfanyl)ethyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-[2-(benzylsulfanyl)ethyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-[2-(benzylthio)ethyl]-2-(2-oxopyrrolidin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.547672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.520612
• LogD (pH = 7.4): 1.520612
• Log P: 1.520612
• Molar Refractivity: 86.2397 cm^3
• Polarizability: 33.492893 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: 0.98
• LOG S: -2.27
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7