5-(2,4-difluorophenoxymethyl)-N-[2-(propan-2-yloxy)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 580814
• 分子式: C16H18F2N2O4
• 平均质量: 340.3219264
• 单一同位素质量: 340.12346351
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1noc(c1)COc1ccc(cc1F)F)C
• InChI: InChI=1S/C16H18F2N2O4/c1-10(2)22-6-5-19-16(21)14-8-12(24-20-14)9-23-15-4-3-11(17)7-13(15)18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,21)
• InChIKey: MUBUPRDDDYEIQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2965722
• LogD (pH = 7.4): 2.2965655
• Log P: 2.2965722
• 摩尔折射率: 82.7001 cm^3
• 极化性: 30.729902 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.92
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7