N-methyl-2-(phenylsulfanyl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase ID: 418399
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: n1c(noc1CN(C(=O)CSc1ccccc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)CSc1ccccc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H16N4O2S/c1-21(16(22)12-24-14-7-3-2-4-8-14)11-15-19-17(20-23-15)13-6-5-9-18-10-13/h2-10H,11-12H2,1H3
• InChIKey: BCJSQJPOIRJOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(phenylsulfanyl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC Traditional name: N-methyl-2-(phenylsulfanyl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• Synonyms: N-methyl-2-(phenylthio)-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.796234
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.318498
• LogD (pH = 7.4): 2.3242004
• Log P: 2.3242738
• Molar Refractivity: 104.4746 cm^3
• Polarizability: 36.03744 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.76
• LOG S: -4.04
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6