N-methyl-5-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 779821
• Molecular Formular: C11H14N6O3
• Molecular Mass: 278.26726
• Monoisotopic Mass: 278.11273834
• SMILES: c1(nc(on1)Cn1nnc(c1)C1COCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C11H14N6O3/c1-12-11(18)10-13-9(20-15-10)5-17-4-8(14-16-17)7-2-3-19-6-7/h4,7H,2-3,5-6H2,1H3,(H,12,18)
• InChIKey: AKSURYNIGWOZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-{[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: N-methyl-5-{[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.689361
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.532447
• LogD (pH = 7.4): -0.5324459
• Log P: -0.5324438
• Molar Refractivity: 80.0973 cm^3
• Polarizability: 24.911627 Å^3
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.55
• LOG S: -1.22
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 4