5-(2,4-difluorophenoxymethyl)-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 601277
• 分子式: C13H12F2N2O4
• 平均质量: 298.2421864
• 单一同位素质量: 298.07651331
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C13H12F2N2O4/c14-8-1-2-12(10(15)5-8)20-7-9-6-11(17-21-9)13(19)16-3-4-18/h1-2,5-6,18H,3-4,7H2,(H,16,19)
• InChIKey: IKMMRTIUYIHOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-(2-hydroxyethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.153036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88006264
• LogD (pH = 7.4): 0.88005596
• Log P: 0.88006276
• 摩尔折射率: 68.7815 cm^3
• 极化性: 25.241163 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -3.56
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6