N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide

• ChemBase ID: 560765
• Molecular Formular: C17H14N6O2
• Molecular Mass: 334.33206
• Monoisotopic Mass: 334.11782372
• SMILES: n1c(n[nH]c1CC(=O)NCc1cc2c(non2)cc1)c1ccccc1
• Canonical SMILES: O=C(Cc1[nH]nc(n1)c1ccccc1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C17H14N6O2/c24-16(18-10-11-6-7-13-14(8-11)23-25-22-13)9-15-19-17(21-20-15)12-4-2-1-3-5-12/h1-8H,9-10H2,(H,18,24)(H,19,20,21)
• InChIKey: SFZKFIFUPKOPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(5-phenyl-2H-1,2,4-triazol-3-yl)acetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3778863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7188625
• LogD (pH = 7.4): 2.4248636
• Log P: 2.7244275
• Molar Refractivity: 102.5237 cm^3
• Polarizability: 35.492035 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.94
• LOG S: -3.29
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 5