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

• ChemBase编号: 853679
• 分子式: C19H14F2N2O3
• 平均质量: 356.3228664
• 单一同位素质量: 356.09724876
• SMILES: c1(c(CNC(=O)c2cc(O)ccc2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H14F2N2O3/c20-14-6-7-17(16(21)10-14)26-19-13(4-2-8-22-19)11-23-18(25)12-3-1-5-15(24)9-12/h1-10,24H,11H2,(H,23,25)
• InChIKey: LENHHWBVBYMZNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.824264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6306865
• LogD (pH = 7.4): 3.6150012
• Log P: 3.6309462
• 摩尔折射率: 91.4568 cm^3
• 极化性: 34.035255 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: 3.11
• LOG S: -3.87
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5