({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase编号: 568883
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(ncn[nH]1)C(NCc1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)CNC(c1ncn[nH]1)C
• InChI: InChI=1S/C15H20N4O/c1-11(2)9-20-14-6-4-5-13(7-14)8-16-12(3)15-17-10-18-19-15/h4-7,10,12,16H,1,8-9H2,2-3H3,(H,17,18,19)
• InChIKey: QMQUASFUOFZKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC传统名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-(1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 8.256243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8470737
• LogD (pH = 7.4): 2.1356246
• Log P: 2.0996659
• 摩尔折射率: 80.5089 cm^3
• 极化性: 30.695454 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -1.58
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7