N-({6-[2-fluoro-6-(propan-2-yloxy)phenyl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 671171
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c1(c(OC(C)C)cccc1F)c1ncc(CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1c(F)cccc1OC(C)C
• InChI: InChI=1S/C17H19FN2O2/c1-11(2)22-16-6-4-5-14(18)17(16)15-8-7-13(10-20-15)9-19-12(3)21/h4-8,10-11H,9H2,1-3H3,(H,19,21)
• InChIKey: XDVJAITYHHLBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[2-fluoro-6-(propan-2-yloxy)phenyl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-{[6-(2-fluoro-6-isopropoxyphenyl)pyridin-3-yl]methyl}acetamide
• 别名: N-{[6-(2-fluoro-6-isopropoxyphenyl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.533544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4913244
• LogD (pH = 7.4): 2.4916732
• Log P: 2.4916778
• 摩尔折射率: 82.4295 cm^3
• 极化性: 32.96332 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.33
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5