ethyl[(1-methyl-1H-imidazol-2-yl)methyl]{[2-(prop-2-en-1-yloxy)phenyl]methyl}amine

• ChemBase编号: 386901
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(n(ccn1)C)CN(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1nccn1C)CC
• InChI: InChI=1S/C17H23N3O/c1-4-12-21-16-9-7-6-8-15(16)13-20(5-2)14-17-18-10-11-19(17)3/h4,6-11H,1,5,12-14H2,2-3H3
• InChIKey: GOALIVWSPPVXBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7678711
• LogD (pH = 7.4): 2.691275
• Log P: 2.7478747
• 摩尔折射率: 86.7663 cm^3
• 极化性: 33.360565 Å^3
• 极化表面积: 30.29 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: 2.81
• LOG S: -2.67
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8