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

• ChemBase ID: 509167
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cc2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cc1cscc1
• InChI: InChI=1S/C17H16N4O2S/c22-15(10-12-6-9-24-11-12)21-8-3-5-14(21)17-19-16(20-23-17)13-4-1-2-7-18-13/h1-2,4,6-7,9,11,14H,3,5,8,10H2
• InChIKey: DLOJGRXHRGWBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.807169
• LogD (pH = 7.4): 2.807169
• Log P: 2.807169
• Molar Refractivity: 100.8112 cm^3
• Polarizability: 34.62969 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.75
• LOG S: -3.18
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4