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

• ChemBase ID: 599678
• Molecular Formular: C17H15ClN4O2S
• Molecular Mass: 374.8446
• Monoisotopic Mass: 374.06042442
• SMILES: n1c(noc1CNC(=O)CSCc1c(Cl)cccc1)c1cnccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1cccnc1)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H15ClN4O2S/c18-14-6-2-1-4-13(14)10-25-11-15(23)20-9-16-21-17(22-24-16)12-5-3-7-19-8-12/h1-8H,9-11H2,(H,20,23)
• InChIKey: XDOCDEHYXJVQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.796341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.812314
• LogD (pH = 7.4): 2.818001
• Log P: 2.8180902
• Molar Refractivity: 109.1193 cm^3
• Polarizability: 37.94618 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.79
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7