5-(3,4-dimethylphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 576358
• 分子式: C20H18F3N3O3
• 平均质量: 405.3704296
• 单一同位素质量: 405.13002611
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C20H18F3N3O3/c1-12-5-6-15(8-13(12)2)28-11-16-9-17(26-29-16)19(27)25-18(20(21,22)23)14-4-3-7-24-10-14/h3-10,18H,11H2,1-2H3,(H,25,27)
• InChIKey: KKSJYRLSHLVYDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.121667
• 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: 36.516415 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: 3.82
• LOG S: -6.03
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6