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

• ChemBase编号: 621862
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(nnc([nH]1)C)C(NC(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NC(c1nnc([nH]1)C)C
• InChI: InChI=1S/C16H20N4O3/c1-4-14(21)12-5-7-13(8-6-12)23-9-15(22)17-10(2)16-18-11(3)19-20-16/h5-8,10H,4,9H2,1-3H3,(H,17,22)(H,18,19,20)
• InChIKey: DZFLJMYAFLBQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 10.248777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37835187
• LogD (pH = 7.4): 0.37847257
• Log P: 0.37902153
• 摩尔折射率: 86.3996 cm^3
• 极化性: 32.481552 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.82
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7