[2-(2,6-dimethylphenoxy)ethyl](ethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]amine

• ChemBase编号: 444385
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(ncnn1CC)CN(CCOc1c(cccc1C)C)CC
• Canonical SMILES: CCN(Cc1ncnn1CC)CCOc1c(C)cccc1C
• InChI: InChI=1S/C17H26N4O/c1-5-20(12-16-18-13-19-21(16)6-2)10-11-22-17-14(3)8-7-9-15(17)4/h7-9,13H,5-6,10-12H2,1-4H3
• InChIKey: QUGPPTDFLAVSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,6-dimethylphenoxy)ethyl](ethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]amine
• IUPAC传统名: [2-(2,6-dimethylphenoxy)ethyl](ethyl)[(2-ethyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: 2-(2,6-dimethylphenoxy)-N-ethyl-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9727966
• LogD (pH = 7.4): 3.0483828
• Log P: 3.1136577
• 摩尔折射率: 102.137 cm^3
• 极化性: 34.39141 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.53
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8