2-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide

• ChemBase编号: 819437
• 分子式: C20H15F3N2O3
• 平均质量: 388.3399096
• 单一同位素质量: 388.10347701
• SMILES: C(c1cc(Oc2c(CNC(=O)c3c(O)cccc3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccccc1O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H15F3N2O3/c21-20(22,23)14-6-3-7-15(11-14)28-19-13(5-4-10-24-19)12-25-18(27)16-8-1-2-9-17(16)26/h1-11,26H,12H2,(H,25,27)
• InChIKey: FLKTZXBIGCCXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 2-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide
• 别名: 2-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.189887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.8724456
• LogD (pH = 7.4): 4.8086047
• Log P: 4.8733907
• 摩尔折射率: 96.9977 cm^3
• 极化性: 35.71557 Å^3
• 极化表面积: 71.45 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: 2
• Log P: 3.45
• LOG S: -4.4
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5