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

• ChemBase编号: 646146
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(ncnn1CC)C(NC(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NC(c1ncnn1CC)C
• InChI: InChI=1S/C17H22N4O3/c1-4-15(22)13-6-8-14(9-7-13)24-10-16(23)20-12(3)17-18-11-19-21(17)5-2/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,23)
• InChIKey: XOLVMWRQRSUGPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.010078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4329876
• LogD (pH = 7.4): 1.4330169
• Log P: 1.4330269
• 摩尔折射率: 101.614 cm^3
• 极化性: 34.30397 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.81
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8