[2-(2-ethoxyphenoxy)ethyl][(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine

• ChemBase编号: 678976
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(ncnn1CC)CN(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1ncnn1CC)C
• InChI: InChI=1S/C16H24N4O2/c1-4-20-16(17-13-18-20)12-19(3)10-11-22-15-9-7-6-8-14(15)21-5-2/h6-9,13H,4-5,10-12H2,1-3H3
• InChIKey: ZCOZCLSPOGRCKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0970178
• LogD (pH = 7.4): 1.8985139
• Log P: 1.9291437
• 摩尔折射率: 98.5178 cm^3
• 极化性: 33.37978 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.47
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9