N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 635347
• 分子式: C17H17FN2O2
• 平均质量: 300.3274832
• 单一同位素质量: 300.12740601
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CC=C)COc1cnccc1
• Canonical SMILES: C=CCN(C(=O)COc1cccnc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN2O2/c1-2-10-20(12-14-5-7-15(18)8-6-14)17(21)13-22-16-4-3-9-19-11-16/h2-9,11H,1,10,12-13H2
• InChIKey: KMCPYRCWIXYPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-3-yloxy)acetamide
• 别名: N-allyl-N-(4-fluorobenzyl)-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.502575
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2490602
• LogD (pH = 7.4): 2.3138115
• Log P: 2.31472
• 摩尔折射率: 82.0562 cm^3
• 极化性: 31.375195 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: 2.88
• LOG S: -3.85
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7