2-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase ID: 848361
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)NC(c1ncn[nH]1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C15H18N4O2/c1-10(2)8-21-13-7-5-4-6-12(13)15(20)18-11(3)14-16-9-17-19-14/h4-7,9,11H,1,8H2,2-3H3,(H,18,20)(H,16,17,19)
• InChIKey: APJPIEVLIOCMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8477108
• LogD (pH = 7.4): 1.7893963
• Log P: 1.8485701
• Molar Refractivity: 81.236 cm^3
• Polarizability: 30.17442 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: 2.02
• LOG S: -3.01
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6