N-{2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}acetamide

• ChemBase编号: 722274
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C(=O)(NCCNCc1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=O)NCCNCc1ccccc1OCC(=C)C
• InChI: InChI=1S/C15H22N2O2/c1-12(2)11-19-15-7-5-4-6-14(15)10-16-8-9-17-13(3)18/h4-7,16H,1,8-11H2,2-3H3,(H,17,18)
• InChIKey: ZTDPNTNCJQKNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}acetamide
• IUPAC传统名: N-{2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}acetamide
• 别名: N-[2-({2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.8
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.3367682
• LogD (pH = 7.4): 0.3708956
• Log P: 1.3703972
• 摩尔折射率: 76.6075 cm^3
• 极化性: 30.070848 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.625973
• 质子受体: 3