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

• ChemBase ID: 420246
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: n1c(noc1CN(C(=O)C(Sc1ncccc1)C)C)c1ncccc1
• Canonical SMILES: CN(C(=O)C(Sc1ccccn1)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H17N5O2S/c1-12(25-15-8-4-6-10-19-15)17(23)22(2)11-14-20-16(21-24-14)13-7-3-5-9-18-13/h3-10,12H,11H2,1-2H3
• InChIKey: GNDIPJKDWKBVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6258688
• LogD (pH = 7.4): 2.6284575
• Log P: 2.6284907
• Molar Refractivity: 106.7531 cm^3
• Polarizability: 37.015144 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.7
• LOG S: -3.24
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 6