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

• ChemBase编号: 647233
• 分子式: C19H15F2N3O2
• 平均质量: 355.3381064
• 单一同位素质量: 355.11323318
• SMILES: c1(c(CNC(=O)Cc2ncccc2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(Cc1ccccn1)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C19H15F2N3O2/c20-14-6-7-17(16(21)10-14)26-19-13(4-3-9-23-19)12-24-18(25)11-15-5-1-2-8-22-15/h1-10H,11-12H2,(H,24,25)
• InChIKey: VBWVBYRNVZZILD-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-2-yl)acetamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(pyridin-2-yl)acetamide
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-2-(2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.410484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0555508
• LogD (pH = 7.4): 3.082499
• Log P: 3.0828547
• 摩尔折射率: 90.9984 cm^3
• 极化性: 34.562706 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: -4.89
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6