N-[(4-hydroxyphenyl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 470217
• 分子式: C19H15F3N2O4
• 平均质量: 392.3286096
• 单一同位素质量: 392.09839163
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N2O4/c20-19(21,22)13-2-1-3-15(8-13)27-11-17-24-16(10-28-17)18(26)23-9-12-4-6-14(25)7-5-12/h1-8,10,25H,9,11H2,(H,23,26)
• InChIKey: RIGJUYJKPDXDLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.488245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3139842
• LogD (pH = 7.4): 3.3105197
• Log P: 3.3140285
• 摩尔折射率: 93.3405 cm^3
• 极化性: 34.517212 Å^3
• 极化表面积: 84.59 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: 2
• Log P: 2.47
• LOG S: -3.59
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6