N-(1,2-oxazol-3-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 857145
• 分子式: C16H12F3N3O4
• 平均质量: 367.2793896
• 单一同位素质量: 367.07799054
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCc1nocc1
• InChI: InChI=1S/C16H12F3N3O4/c17-16(18,19)10-2-1-3-12(6-10)24-9-14-21-13(8-25-14)15(23)20-7-11-4-5-26-22-11/h1-6,8H,7,9H2,(H,20,23)
• InChIKey: WQCDNHMREJQGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-(3-isoxazolylmethyl)-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.962322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0636108
• LogD (pH = 7.4): 2.0636005
• Log P: 2.063611
• 摩尔折射率: 82.2794 cm^3
• 极化性: 30.108679 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.58
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6