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

• ChemBase ID: 769240
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1c(onc1c1sccc1)C1N(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC1c1onc(n1)c1cccs1
• InChI: InChI=1S/C12H13N3O2S/c1-8(16)15-6-2-4-9(15)12-13-11(14-17-12)10-5-3-7-18-10/h3,5,7,9H,2,4,6H2,1H3
• InChIKey: NVHHKLJOWGIPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 5-[(2R)-1-acetyl-2-pyrrolidinyl]-3-(2-thienyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.7498356
• Log P: 1.7498356
• Molar Refractivity: 78.4023 cm^3
• Polarizability: 25.975885 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7498356

供应商提供(Chembridge)

• Log P: 0.33
• LOG S: -2.71
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0