N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase ID: 745973
• Molecular Formular: C17H20N2O2S2
• Molecular Mass: 348.4829
• Monoisotopic Mass: 348.09661989
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)CSc1ccncc1
• Canonical SMILES: OCCN(C(=O)CSc1ccncc1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H20N2O2S2/c1-22-15-4-2-14(3-5-15)12-19(10-11-20)17(21)13-23-16-6-8-18-9-7-16/h2-9,20H,10-13H2,1H3
• InChIKey: FYPJAEJKJKOIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• Synonyms: N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]-2-(pyridin-4-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7514999
• LogD (pH = 7.4): 1.8519489
• Log P: 1.8534377
• Molar Refractivity: 98.1716 cm^3
• Polarizability: 37.984547 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.77
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 8