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

• ChemBase编号: 849249
• 分子式: C14H12F2N2O3
• 平均质量: 294.2534864
• 单一同位素质量: 294.08159869
• SMILES: c1(c(CNC(=O)CO)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: OCC(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C14H12F2N2O3/c15-10-3-4-12(11(16)6-10)21-14-9(2-1-5-17-14)7-18-13(20)8-19/h1-6,19H,7-8H2,(H,18,20)
• InChIKey: OGIVCWNUFMSSHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.933342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2630339
• LogD (pH = 7.4): 1.263077
• Log P: 1.263089
• 摩尔折射率: 70.5076 cm^3
• 极化性: 26.604668 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.25
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5