N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-(pyridin-2-yl)acetamide

• ChemBase编号: 363168
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c1(c(Oc2c(CNC(=O)Cc3ncccc3)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C(Cc1ccccn1)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C20H17F2N3O2/c1-13-7-8-16(19(22)18(13)21)27-20-14(5-4-10-24-20)12-25-17(26)11-15-6-2-3-9-23-15/h2-10H,11-12H2,1H3,(H,25,26)
• InChIKey: KHHZLAHEFPPEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-(pyridin-2-yl)acetamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-2-(2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.528981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.568973
• LogD (pH = 7.4): 3.5959203
• Log P: 3.596276
• 摩尔折射率: 96.0396 cm^3
• 极化性: 36.318275 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6