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

• ChemBase编号: 765514
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1c([nH]nc1C)SCCNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H20N4O3S/c1-3-14(21)12-4-6-13(7-5-12)23-10-15(22)17-8-9-24-16-18-11(2)19-20-16/h4-7H,3,8-10H2,1-2H3,(H,17,22)(H,18,19,20)
• InChIKey: HUHGRTYVVQPBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(4-propanoylphenoxy)acetamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-(4-propionylphenoxy)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): 1.920583
• LogD (pH = 7.4): 1.8771018
• Log P: 1.9211829
• 摩尔折射率: 94.3647 cm^3
• 极化性: 35.547 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.65
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9