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

• ChemBase编号: 566535
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(CN(Cc2ncccc2)CC)c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1ccccn1)CC
• InChI: InChI=1S/C18H22N2O/c1-3-13-21-18-11-6-5-9-16(18)14-20(4-2)15-17-10-7-8-12-19-17/h3,5-12H,1,4,13-15H2,2H3
• InChIKey: MBZCCHKHXILDME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0852675
• LogD (pH = 7.4): 3.3294585
• Log P: 3.4333017
• 摩尔折射率: 86.9087 cm^3
• 极化性: 33.915943 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