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

• ChemBase编号: 411444
• 分子式: C15H13F3N2O3
• 平均质量: 326.2705296
• 单一同位素质量: 326.08782695
• SMILES: C(c1cc(Oc2c(CNC(=O)CO)cccn2)ccc1)(F)(F)F
• Canonical SMILES: OCC(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O3/c16-15(17,18)11-4-1-5-12(7-11)23-14-10(3-2-6-19-14)8-20-13(22)9-21/h1-7,21H,8-9H2,(H,20,22)
• InChIKey: FUQAXHKTUSRNJS-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)acetamide
• IUPAC传统名: 2-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.865033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8554682
• LogD (pH = 7.4): 1.8555195
• Log P: 1.8555336
• 摩尔折射率: 76.0485 cm^3
• 极化性: 28.31511 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: 0.71
• LOG S: -2.19
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5