2,6-dihydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide

• ChemBase编号: 422758
• 分子式: C20H15F3N2O4
• 平均质量: 404.3393096
• 单一同位素质量: 404.09839163
• SMILES: c1(C(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)c(O)cccc1O
• Canonical SMILES: O=C(c1c(O)cccc1O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H15F3N2O4/c21-20(22,23)13-5-1-6-14(10-13)29-19-12(4-3-9-24-19)11-25-18(28)17-15(26)7-2-8-16(17)27/h1-10,26-27H,11H2,(H,25,28)
• InChIKey: IAHLFGVDBVAKEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 2,6-dihydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide
• 别名: 2,6-dihydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.038102
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.218513
• LogD (pH = 7.4): 5.12972
• Log P: 5.2198253
• 摩尔折射率: 98.9786 cm^3
• 极化性: 36.39139 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.81
• LOG S: -4.82
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5