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

• ChemBase编号: 791807
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(nnn[nH]1)C(NCc1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1CNC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H19N5O/c1-10(2)9-20-13-7-5-4-6-12(13)8-15-11(3)14-16-18-19-17-14/h4-7,11,15H,1,8-9H2,2-3H3,(H,16,17,18,19)
• InChIKey: JAMDCXVYANGWND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.965409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22475629
• LogD (pH = 7.4): 0.28518513
• Log P: 0.22117756
• 摩尔折射率: 79.908 cm^3
• 极化性: 29.832926 Å^3
• 极化表面积: 75.72 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -0.89
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 7