5-(2,6-dimethylphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 325704
• 分子式: C20H18F3N3O3
• 平均质量: 405.3704296
• 单一同位素质量: 405.13002611
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C20H18F3N3O3/c1-12-5-3-6-13(2)17(12)28-11-15-9-16(26-29-15)19(27)25-18(20(21,22)23)14-7-4-8-24-10-14/h3-10,18H,11H2,1-2H3,(H,25,27)
• InChIKey: UZWLPXXJMRLVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.121666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7722156
• LogD (pH = 7.4): 3.8324215
• Log P: 3.8332677
• 摩尔折射率: 99.7148 cm^3
• 极化性: 36.51863 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.04
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6