N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase ID: 505073
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: n1c(onc1CC)CN(C(=O)c1c(c2ncn[nH]2)cccc1)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1ccccc1c1ncn[nH]1)C
• InChI: InChI=1S/C15H16N6O2/c1-3-12-18-13(23-20-12)8-21(2)15(22)11-7-5-4-6-10(11)14-16-9-17-19-14/h4-7,9H,3,8H2,1-2H3,(H,16,17,19)
• InChIKey: JGHDMLBZJHDJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)benzamide
• IUPAC Traditional name: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(2H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.120695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.72706
• LogD (pH = 7.4): 1.6548227
• Log P: 1.7281415
• Molar Refractivity: 96.6999 cm^3
• Polarizability: 31.391636 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.7
• LOG S: -3.29
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 4