N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(methylsulfanyl)acetamide

• ChemBase ID: 380038
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: c1(c(CNC(=O)CSC)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: CSCC(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C15H17N3O2S/c1-11-5-6-13(9-17-11)20-15-12(4-3-7-16-15)8-18-14(19)10-21-2/h3-7,9H,8,10H2,1-2H3,(H,18,19)
• InChIKey: DWWXLPVQTMIZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(methylsulfanyl)acetamide
• Synonyms: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1852206
• LogD (pH = 7.4): 1.3201555
• Log P: 1.3222055
• Molar Refractivity: 83.2874 cm^3
• Polarizability: 32.264805 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -3.75
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5