4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-1,2,4-triazol-1-yl)propyl]benzamide

• ChemBase ID: 611584
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1(ncnc1)C(CNC(=O)c1ccc(OCC(=C)C)cc1)C
• Canonical SMILES: CC(n1ncnc1)CNC(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C16H20N4O2/c1-12(2)9-22-15-6-4-14(5-7-15)16(21)18-8-13(3)20-11-17-10-19-20/h4-7,10-11,13H,1,8-9H2,2-3H3,(H,18,21)
• InChIKey: GKARJRVYBWMWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-1,2,4-triazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide
• Synonyms: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-1,2,4-triazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.035693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8239139
• LogD (pH = 7.4): 1.8241355
• Log P: 1.8241383
• Molar Refractivity: 96.5263 cm^3
• Polarizability: 32.011047 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.44
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7