N-tert-butyl-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 828275
• 分子式: C15H16F2N2O3
• 平均质量: 310.2959464
• 单一同位素质量: 310.11289882
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NC(C)(C)C
• InChI: InChI=1S/C15H16F2N2O3/c1-15(2,3)19-14(20)10-7-22-12(18-10)8-21-11-6-4-5-9(16)13(11)17/h4-7H,8H2,1-3H3,(H,19,20)
• InChIKey: RSRANPBRZSXKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-tert-butyl-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(tert-butyl)-2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.471225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3546357
• LogD (pH = 7.4): 2.3546324
• Log P: 2.3546357
• 摩尔折射率: 75.0117 cm^3
• 极化性: 28.148273 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.38
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5