2-(methylamino)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase ID: 863108
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c1(nc(on1)CCNC(=O)CNC)c1ncccc1
• Canonical SMILES: CNCC(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C12H15N5O2/c1-13-8-10(18)15-7-5-11-16-12(17-19-11)9-4-2-3-6-14-9/h2-4,6,13H,5,7-8H2,1H3,(H,15,18)
• InChIKey: QYXTYGIRWZNQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(methylamino)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• Synonyms: N~2~-methyl-N~1~-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.870582
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.883254
• LogD (pH = 7.4): -1.2649391
• Log P: 0.15136687
• Molar Refractivity: 79.6342 cm^3
• Polarizability: 26.797197 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.68
• LOG S: -1.83
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6