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

• ChemBase编号: 496758
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1(c(nnc1)CCNC(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCc1nncn1C
• InChI: InChI=1S/C16H20N4O3/c1-3-14(21)12-4-6-13(7-5-12)23-10-16(22)17-9-8-15-19-18-11-20(15)2/h4-7,11H,3,8-10H2,1-2H3,(H,17,22)
• InChIKey: AFSSXPCBDDPQOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.499128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14771062
• LogD (pH = 7.4): 0.14787918
• Log P: 0.14788136
• 摩尔折射率: 87.0611 cm^3
• 极化性: 32.4796 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: -0.41
• LOG S: -2.46
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8