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

• ChemBase编号: 653360
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: C(c1cc(Oc2c(CNC(=O)C(C(C)C)O)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CC(C(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)O)C
• InChI: InChI=1S/C18H19F3N2O3/c1-11(2)15(24)16(25)23-10-12-5-4-8-22-17(12)26-14-7-3-6-13(9-14)18(19,20)21/h3-9,11,15,24H,10H2,1-2H3,(H,23,25)
• InChIKey: UEZRBAYNGTUWHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.956174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3117275
• LogD (pH = 7.4): 3.3117814
• Log P: 3.311793
• 摩尔折射率: 89.538 cm^3
• 极化性: 33.753452 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.54
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6