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

• ChemBase编号: 843688
• 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)c3ccc(cc3)O)cccn2)ccc1)(F)(F)F
• Canonical SMILES: Oc1ccc(cc1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H15F3N2O3/c21-20(22,23)15-4-1-5-17(11-15)28-19-14(3-2-10-24-19)12-25-18(27)13-6-8-16(26)9-7-13/h1-11,26H,12H2,(H,25,27)
• InChIKey: LKHYEQZPTXMQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 4-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide
• 别名: 4-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.474498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.222868
• LogD (pH = 7.4): 4.1885004
• Log P: 4.2233906
• 摩尔折射率: 96.9977 cm^3
• 极化性: 35.71308 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: 2.74
• LOG S: -3.79
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5