N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 401417
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(noc1C)CN(C(=O)COc1c(c(ccc1C)C)C)CC
• Canonical SMILES: CCN(C(=O)COc1c(C)ccc(c1C)C)Cc1noc(n1)C
• InChI: InChI=1S/C17H23N3O3/c1-6-20(9-15-18-14(5)23-19-15)16(21)10-22-17-12(3)8-7-11(2)13(17)4/h7-8H,6,9-10H2,1-5H3
• InChIKey: RWZCKTKKMYLOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.514269
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0544243
• LogD (pH = 7.4): 3.0544243
• Log P: 3.0544243
• 摩尔折射率: 89.2737 cm^3
• 极化性: 33.20434 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.55
• LOG S: -3.69
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6