2-(phenylsulfanyl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 711201
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)CSc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)CSc1ccccc1
• InChI: InChI=1S/C19H18N4O2S/c24-17(13-26-14-7-2-1-3-8-14)23-12-6-10-16(23)19-21-18(22-25-19)15-9-4-5-11-20-15/h1-5,7-9,11,16H,6,10,12-13H2
• InChIKey: PLVRAVUILWWQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(phenylsulfanyl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 2-(5-{1-[(phenylthio)acetyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.727272
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.261172
• LogD (pH = 7.4): 3.261172
• Log P: 3.261172
• Molar Refractivity: 111.3889 cm^3
• Polarizability: 38.999218 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.6
• LOG S: -4.09
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5