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

• ChemBase编号: 817452
• 分子式: C17H15F2N3O4
• 平均质量: 363.3155064
• 单一同位素质量: 363.10306242
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C17H15F2N3O4/c1-2-10-6-11(26-22-10)7-20-17(23)13-8-25-15(21-13)9-24-14-5-3-4-12(18)16(14)19/h3-6,8H,2,7,9H2,1H3,(H,20,23)
• InChIKey: JEKUFNSXQPDVLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.922508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1415982
• LogD (pH = 7.4): 2.14159
• Log P: 2.1416018
• 摩尔折射率: 86.3566 cm^3
• 极化性: 31.910883 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.94
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6