5-(2-chloro-4-fluorophenoxymethyl)-N-(3-ethoxy-2-hydroxypropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 395216
• 分子式: C16H18ClFN2O5
• 平均质量: 372.7759232
• 单一同位素质量: 372.08882759
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCC(O)COCC
• Canonical SMILES: CCOCC(CNC(=O)c1noc(c1)COc1ccc(cc1Cl)F)O
• InChI: InChI=1S/C16H18ClFN2O5/c1-2-23-8-11(21)7-19-16(22)14-6-12(25-20-14)9-24-15-4-3-10(18)5-13(15)17/h3-6,11,21H,2,7-9H2,1H3,(H,19,22)
• InChIKey: YYGTZCNRUVZIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(3-ethoxy-2-hydroxypropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(3-ethoxy-2-hydroxypropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-ethoxy-2-hydroxypropyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.143752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7110049
• LogD (pH = 7.4): 1.710998
• Log P: 1.711005
• 摩尔折射率: 88.8322 cm^3
• 极化性: 33.60246 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -4.83
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7