N-(1-methoxybutan-2-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 684731
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1ccccc1c1n[nH]cn1)CC
• InChI: InChI=1S/C14H18N4O2/c1-3-10(8-20-2)17-14(19)12-7-5-4-6-11(12)13-15-9-16-18-13/h4-7,9-10H,3,8H2,1-2H3,(H,17,19)(H,15,16,18)
• InChIKey: BEMUMBOLWAWDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.82894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7607043
• LogD (pH = 7.4): 1.7453607
• Log P: 1.7609429
• Molar Refractivity: 88.292 cm^3
• Polarizability: 29.269924 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -1.79
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6