3,3,3-trifluoro-2-hydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 578975
• 分子式: C15H14F3N3O3
• 平均质量: 341.2851696
• 单一同位素质量: 341.09872598
• SMILES: C(C(C(=O)NCc1c(Oc2cnc(cc2)C)nccc1)O)(F)(F)F
• Canonical SMILES: O=C(C(C(F)(F)F)O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C15H14F3N3O3/c1-9-4-5-11(8-20-9)24-14-10(3-2-6-19-14)7-21-13(23)12(22)15(16,17)18/h2-6,8,12,22H,7H2,1H3,(H,21,23)
• InChIKey: BENXUVUNGWYQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-2-hydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 3,3,3-trifluoro-2-hydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• 别名: 3,3,3-trifluoro-2-hydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.444404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9164947
• LogD (pH = 7.4): 0.7778108
• Log P: 1.0584353
• 摩尔折射率: 77.7048 cm^3
• 极化性: 29.260641 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.01
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5