N-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}acetamide

• ChemBase编号: 418895
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C(=O)(NCCNCc1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=O)NCCNCc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C15H22N2O2/c1-12(2)11-19-15-6-4-5-14(9-15)10-16-7-8-17-13(3)18/h4-6,9,16H,1,7-8,10-11H2,2-3H3,(H,17,18)
• InChIKey: BBWJVSCZUOASMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}acetamide
• IUPAC传统名: N-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}acetamide
• 别名: N-[2-({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.707525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.598389
• LogD (pH = 7.4): -0.0394489
• Log P: 1.3703972
• 摩尔折射率: 76.6075 cm^3
• 极化性: 30.070637 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

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