N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 655822
• 分子式: C17H17ClN2O2
• 平均质量: 316.78208
• 单一同位素质量: 316.09785547
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)CC=C)COc1cnccc1
• Canonical SMILES: C=CCN(C(=O)COc1cccnc1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H17ClN2O2/c1-2-10-20(12-14-6-3-4-8-16(14)18)17(21)13-22-15-7-5-9-19-11-15/h2-9,11H,1,10,12-13H2
• InChIKey: ZFNGHBSKDMTQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-3-yloxy)acetamide
• 别名: N-allyl-N-(2-chlorobenzyl)-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.502087
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.710403
• LogD (pH = 7.4): 2.7751544
• Log P: 2.7760625
• 摩尔折射率: 86.6446 cm^3
• 极化性: 33.582428 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: 3.45
• LOG S: -4.45
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7