N-ethyl-2-(2-fluorophenoxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 659335
• 分子式: C17H17FN4O4
• 平均质量: 360.3396832
• 单一同位素质量: 360.12338326
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccccc1F)Cc1noc(n1)C
• InChI: InChI=1S/C17H17FN4O4/c1-3-22(8-15-19-11(2)26-21-15)17(23)13-9-25-16(20-13)10-24-14-7-5-4-6-12(14)18/h4-7,9H,3,8,10H2,1-2H3
• InChIKey: XURKRJBTJMFWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-fluorophenoxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-(2-fluorophenoxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-2-[(2-fluorophenoxy)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.02

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.026861
• LogD (pH = 7.4): 2.026861
• Log P: 2.026861
• 摩尔折射率: 89.8151 cm^3
• 极化性: 33.121403 Å^3
• 极化表面积: 94.49 Å^2