2-(3-fluorophenoxymethyl)-N-(2-hydroxyethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 649546
• 分子式: C14H15FN2O4
• 平均质量: 294.2783032
• 单一同位素质量: 294.10158519
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C14H15FN2O4/c1-17(5-6-18)14(19)12-8-21-13(16-12)9-20-11-4-2-3-10(15)7-11/h2-4,7-8,18H,5-6,9H2,1H3
• InChIKey: KUNIDOKBDDYGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-(2-hydroxyethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-(2-hydroxyethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-(2-hydroxyethyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69154817
• LogD (pH = 7.4): 0.69154817
• Log P: 0.69154817
• 摩尔折射率: 72.1787 cm^3
• 极化性: 27.227472 Å^3
• 极化表面积: 75.8 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: 1
• Log P: -0.89
• LOG S: -1.9
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6