N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,1-benzoxazole-3-carboxamide

• ChemBase ID: 451057
• Molecular Formular: C17H14N6O2
• Molecular Mass: 334.33206
• Monoisotopic Mass: 334.11782372
• SMILES: c1(c2c(no1)cccc2)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(c1onc2c1cccc2)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H14N6O2/c24-17(15-12-5-1-2-6-13(12)23-25-15)19-9-7-14-20-16(22-21-14)11-4-3-8-18-10-11/h1-6,8,10H,7,9H2,(H,19,24)(H,20,21,22)
• InChIKey: WWAWGTBOSMAITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,1-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-2,1-benzoxazole-3-carboxamide
• Synonyms: N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.985327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5740364
• LogD (pH = 7.4): 1.4849867
• Log P: 1.582226
• Molar Refractivity: 102.1855 cm^3
• Polarizability: 35.262585 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: 0.89
• LOG S: -2.39
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 5