2-(4-propanoylphenoxy)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 375753
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: n1[nH]c(cn1)SCCNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H18N4O3S/c1-2-13(20)11-3-5-12(6-4-11)22-10-14(21)16-7-8-23-15-9-17-19-18-15/h3-6,9H,2,7-8,10H2,1H3,(H,16,21)(H,17,18,19)
• InChIKey: QAIZIRLILQFUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-propanoylphenoxy)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-(4-propanoylphenoxy)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-(4-propionylphenoxy)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1476827
• LogD (pH = 7.4): 0.9317716
• Log P: 1.1513264
• Molar Refractivity: 88.7032 cm^3
• Polarizability: 33.7842 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.64
• LOG S: -3.04
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 9