N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-4-yl)acetamide

• ChemBase编号: 470889
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C(=O)(N(Cc1c(OC)cccc1)CC=C)Cc1ccncc1
• Canonical SMILES: C=CCN(C(=O)Cc1ccncc1)Cc1ccccc1OC
• InChI: InChI=1S/C18H20N2O2/c1-3-12-20(14-16-6-4-5-7-17(16)22-2)18(21)13-15-8-10-19-11-9-15/h3-11H,1,12-14H2,2H3
• InChIKey: QZYGQWDSJGVHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-4-yl)acetamide
• 别名: N-allyl-N-(2-methoxybenzyl)-2-pyridin-4-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2184594
• LogD (pH = 7.4): 2.3300986
• Log P: 2.3317828
• 摩尔折射率: 87.0628 cm^3
• 极化性: 33.556202 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -1.64
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7