2,6-dihydroxy-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]benzamide

• ChemBase ID: 485269
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: C(=O)(c1c(O)cccc1O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(c1c(O)cccc1O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C18H18N4O3/c23-15-7-4-8-16(24)17(15)18(25)21-14(13-5-2-1-3-6-13)9-10-22-12-19-11-20-22/h1-8,11-12,14,23-24H,9-10H2,(H,21,25)
• InChIKey: XKYHEVNJBAKKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]benzamide
• Synonyms: 2,6-dihydroxy-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.035536
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1261935
• LogD (pH = 7.4): 3.0370994
• Log P: 3.1276927
• Molar Refractivity: 105.3096 cm^3
• Polarizability: 35.02842 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.09
• LOG S: -3.73
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 6