N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2-(pyridin-2-yl)acetamide

• ChemBase编号: 774092
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(Cc1ncccc1)N(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)Cc1ccccn1)CC
• InChI: InChI=1S/C19H22N2O2/c1-3-13-23-18-11-6-5-9-16(18)15-21(4-2)19(22)14-17-10-7-8-12-20-17/h3,5-12H,1,4,13-15H2,2H3
• InChIKey: XSQFTCVVZFRVTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0472062
• LogD (pH = 7.4): 3.0740867
• Log P: 3.0744412
• 摩尔折射率: 91.4394 cm^3
• 极化性: 35.40083 Å^3
• 极化表面积: 42.43 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: 2.38
• LOG S: -2.19
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8