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

• ChemBase ID: 536245
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)[C@@H]1NCCC1
• Canonical SMILES: O=C([C@H]1CCCN1)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C13H16N4O2S/c18-13(10-4-1-5-14-10)15-8-11-16-12(19-17-11)7-9-3-2-6-20-9/h2-3,6,10,14H,1,4-5,7-8H2,(H,15,18)/t10-/m1/s1
• InChIKey: WQJLFLVRLZGPGG-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.24207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.090679
• LogD (pH = 7.4): -1.1318091
• Log P: 1.2309009
• Molar Refractivity: 75.5751 cm^3
• Polarizability: 28.580467 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -2.63
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5