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

• ChemBase ID: 657618
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: n1c(noc1CN(C(=O)CCCc1sccc1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)CCCc1cccs1
• InChI: InChI=1S/C17H18N4O2S/c1-21(16(22)9-4-6-13-7-5-11-24-13)12-15-19-17(20-23-15)14-8-2-3-10-18-14/h2-3,5,7-8,10-11H,4,6,9,12H2,1H3
• InChIKey: UKTNMCYUTMSFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2714589
• LogD (pH = 7.4): 3.2714589
• Log P: 3.2714589
• Molar Refractivity: 102.665 cm^3
• Polarizability: 35.35185 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -3.63
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 7