3-methyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thiophene-2-carboxamide

• ChemBase ID: 541160
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: n1c(noc1CCNC(=O)c1c(ccs1)C)c1cnccc1
• Canonical SMILES: O=C(c1sccc1C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C15H14N4O2S/c1-10-5-8-22-13(10)15(20)17-7-4-12-18-14(19-21-12)11-3-2-6-16-9-11/h2-3,5-6,8-9H,4,7H2,1H3,(H,17,20)
• InChIKey: DNSNIYQVXNMHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thiophene-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thiophene-2-carboxamide
• Synonyms: 3-methyl-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.793641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.416594
• LogD (pH = 7.4): 2.4223065
• Log P: 2.42238
• Molar Refractivity: 94.4735 cm^3
• Polarizability: 31.401133 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -4.34
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5