2-(2H-1,3-benzodioxol-5-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 567788
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: n1c([nH]nc1C)SCCNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H16N4O3S/c1-9-16-14(18-17-9)22-5-4-15-13(19)7-10-2-3-11-12(6-10)21-8-20-11/h2-3,6H,4-5,7-8H2,1H3,(H,15,19)(H,16,17,18)
• InChIKey: GQZCWCZDCIDYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.357574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8052778
• LogD (pH = 7.4): 1.7617966
• Log P: 1.8058778
• 摩尔折射率: 83.8617 cm^3
• 极化性: 31.779028 Å^3
• 极化表面积: 89.13 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: 2
• Log P: 1.05
• LOG S: -2.43
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6