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

• ChemBase编号: 638978
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(ethylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(ethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(ethylthio)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.394211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8308569
• LogD (pH = 7.4): 1.8308623
• Log P: 1.8308624
• 摩尔折射率: 93.5545 cm^3
• 极化性: 36.167984 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.2
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6