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

• ChemBase编号: 746769
• 分子式: C17H17F3N2O3
• 平均质量: 354.3236896
• 单一同位素质量: 354.11912707
• SMILES: C(c1cc(Oc2c(CNC(=O)C(O)CC)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CCC(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C17H17F3N2O3/c1-2-14(23)15(24)22-10-11-5-4-8-21-16(11)25-13-7-3-6-12(9-13)17(18,19)20/h3-9,14,23H,2,10H2,1H3,(H,22,24)
• InChIKey: YEQZECULFHVICP-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)butanamide
• IUPAC传统名: 2-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide
• 别名: 2-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.9027195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9467547
• LogD (pH = 7.4): 2.9468071
• Log P: 2.9468203
• 摩尔折射率: 85.0664 cm^3
• 极化性: 31.93769 Å^3
• 极化表面积: 71.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.14
• 极化表面积: 71.45 Å^2