ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 743590
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(CN(Cc2ccncc2)CC)c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1ccncc1)CC
• InChI: InChI=1S/C18H22N2O/c1-3-13-21-18-8-6-5-7-17(18)15-20(4-2)14-16-9-11-19-12-10-16/h3,5-12H,1,4,13-15H2,2H3
• InChIKey: XWOFTRVYURJENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-4-ylmethyl)amine
• 别名: N-[2-(allyloxy)benzyl]-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0896473
• LogD (pH = 7.4): 2.8174555
• Log P: 3.3518298
• 摩尔折射率: 87.4309 cm^3
• 极化性: 33.914806 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 3.47
• LOG S: -1.91
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8