N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 684279
• 分子式: C21H20F3N3O3
• 平均质量: 419.3970096
• 单一同位素质量: 419.14567618
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H20F3N3O3/c1-3-14-7-8-16(25-11-14)12-27(2)20(28)19-10-18(30-26-19)13-29-17-6-4-5-15(9-17)21(22,23)24/h4-11H,3,12-13H2,1-2H3
• InChIKey: ZBFOFLRDLIZQNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8837178
• LogD (pH = 7.4): 3.931895
• Log P: 3.932548
• 摩尔折射率: 104.5025 cm^3
• 极化性: 38.38983 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.85
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6