N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(methylsulfanyl)acetamide

• ChemBase ID: 360484
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: c1(c(CNC(=O)CSC)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CSCC(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C16H18N2O2S/c1-12-6-3-4-8-14(12)20-16-13(7-5-9-17-16)10-18-15(19)11-21-2/h3-9H,10-11H2,1-2H3,(H,18,19)
• InChIKey: OPKZPIBZBUAURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(methylsulfanyl)acetamide
• Synonyms: N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.921864
• LogD (pH = 7.4): 2.9219284
• Log P: 2.9219291
• Molar Refractivity: 85.894 cm^3
• Polarizability: 33.15825 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -3.76
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5