4-ethenyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 549811
• 分子式: C21H17FN2O2
• 平均质量: 348.3702832
• 单一同位素质量: 348.12740601
• SMILES: c1(c(CNC(=O)c2ccc(C=C)cc2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C21H17FN2O2/c1-2-15-9-11-16(12-10-15)20(25)24-14-17-6-5-13-23-21(17)26-19-8-4-3-7-18(19)22/h2-13H,1,14H2,(H,24,25)
• InChIKey: VDXLAPAXQMANMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethenyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 4-ethenyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}benzamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-vinylbenzamide

理论计算性质

JChem

• Acid pKa: 14.850462
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5284567
• LogD (pH = 7.4): 4.528511
• Log P: 4.5285115
• 摩尔折射率: 98.9458 cm^3
• 极化性: 37.187107 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.82
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6