4-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 492778
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: c1(c(cc(cc1OC)CN(Cc1c(OCC=C)cccc1)CC)OC)O
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1cc(OC)c(c(c1)OC)O)CC
• InChI: InChI=1S/C21H27NO4/c1-5-11-26-18-10-8-7-9-17(18)15-22(6-2)14-16-12-19(24-3)21(23)20(13-16)25-4/h5,7-10,12-13,23H,1,6,11,14-15H2,2-4H3
• InChIKey: WGTNWEHVQSVVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[[2-(allyloxy)benzyl](ethyl)amino]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.335151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7291853
• LogD (pH = 7.4): 3.4404736
• Log P: 3.7590542
• 摩尔折射率: 104.4951 cm^3
• 极化性: 40.41191 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.16
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 10