N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 859740
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)nonc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1nonc1)C
• InChI: InChI=1S/C12H14N4O2/c1-3-9-4-5-10(13-6-9)8-16(2)12(17)11-7-14-18-15-11/h4-7H,3,8H2,1-2H3
• InChIKey: YQGLEIWPYUHPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide
• Synonyms: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.74336636
• LogD (pH = 7.4): 0.79154354
• Log P: 0.79219645
• Molar Refractivity: 66.5041 cm^3
• Polarizability: 24.32887 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: 0.88
• LOG S: -0.45
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4