N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 649649
• 分子式: C19H16FN3O2
• 平均质量: 337.3476432
• 单一同位素质量: 337.12265499
• SMILES: c1(c(CNC(=O)Cc2cnccc2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(Cc1cccnc1)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H16FN3O2/c20-16-7-1-2-8-17(16)25-19-15(6-4-10-22-19)13-23-18(24)11-14-5-3-9-21-12-14/h1-10,12H,11,13H2,(H,23,24)
• InChIKey: JSMVNHIZEWCCET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.054736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4732056
• LogD (pH = 7.4): 2.5531547
• Log P: 2.5543025
• 摩尔折射率: 91.154 cm^3
• 极化性: 34.84702 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: 1.76
• LOG S: -4.3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6