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

• ChemBase编号: 460035
• 分子式: C19H15F2N3O2
• 平均质量: 355.3381064
• 单一同位素质量: 355.11323318
• SMILES: c1(c(CNC(=O)Cc2cnccc2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(Cc1cccnc1)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C19H15F2N3O2/c20-15-5-6-17(16(21)10-15)26-19-14(4-2-8-23-19)12-24-18(25)9-13-3-1-7-22-11-13/h1-8,10-11H,9,12H2,(H,24,25)
• InChIKey: CZPASJMLLGTIBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.430519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.615907
• LogD (pH = 7.4): 2.6958563
• Log P: 2.6970043
• 摩尔折射率: 91.3704 cm^3
• 极化性: 34.562046 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: 1.91
• LOG S: -4.67
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6