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

• ChemBase ID: 746865
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: n1c([nH]nc1)SCCNC(=O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H18N4O2S/c1-11(2)9-21-13-6-4-3-5-12(13)14(20)16-7-8-22-15-17-10-18-19-15/h3-6,10H,1,7-9H2,2H3,(H,16,20)(H,17,18,19)
• InChIKey: VEUUXWHAWJOUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3314464
• LogD (pH = 7.4): 2.0496907
• Log P: 2.336669
• Molar Refractivity: 89.3269 cm^3
• Polarizability: 33.24989 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -3.92
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8