2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(ethylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 638978
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: n1(c(nc(n1)CC(=O)N)C(SCC)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCSC(c1nc(nn1c1ccc2c(c1)OCCO2)CC(=O)N)C
• InChI: InChI=1S/C16H20N4O3S/c1-3-24-10(2)16-18-15(9-14(17)21)19-20(16)11-4-5-12-13(8-11)23-7-6-22-12/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,17,21)
• InChIKey: NMAAMKBPVUZTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(ethylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(ethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-{1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(ethylthio)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394211
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8308569
• LogD (pH = 7.4): 1.8308623
• Log P: 1.8308624
• Molar Refractivity: 93.5545 cm^3
• Polarizability: 36.167984 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -3.2
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6