(2S)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 357763
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: c1(nc(on1)CN1[C@H](C(=O)N)CCC1)c1sccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C12H14N4O2S/c13-11(17)8-3-1-5-16(8)7-10-14-12(15-18-10)9-4-2-6-19-9/h2,4,6,8H,1,3,5,7H2,(H2,13,17)/t8-/m0/s1
• InChIKey: MIRFRGVTQPTPFO-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.223111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7210758
• LogD (pH = 7.4): 1.1592627
• Log P: 1.1690254
• Molar Refractivity: 82.0379 cm^3
• Polarizability: 27.505484 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -0.71
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4