N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase ID: 561635
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)Cc1cnccc1
• Canonical SMILES: OCCN(C(=O)Cc1cccnc1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H20N2O2S/c1-22-16-6-4-14(5-7-16)13-19(9-10-20)17(21)11-15-3-2-8-18-12-15/h2-8,12,20H,9-11,13H2,1H3
• InChIKey: GDLFDJRRMUDPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(pyridin-3-yl)acetamide
• Synonyms: N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6152856
• LogD (pH = 7.4): 1.6951725
• Log P: 1.6963195
• Molar Refractivity: 90.4881 cm^3
• Polarizability: 34.93596 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -1.43
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7