5-(2,4-difluorophenoxymethyl)-N-(1-methoxybutan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 846766
• 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)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1noc(c1)COc1ccc(cc1F)F)CC
• InChI: InChI=1S/C16H18F2N2O4/c1-3-11(8-22-2)19-16(21)14-7-12(24-20-14)9-23-15-5-4-10(17)6-13(15)18/h4-7,11H,3,8-9H2,1-2H3,(H,19,21)
• InChIKey: FFWMJOGSPYXQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-(1-methoxybutan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-(1-methoxybutan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[1-(methoxymethyl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.275189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4622867
• LogD (pH = 7.4): 2.4622815
• Log P: 2.4622867
• 摩尔折射率: 82.4755 cm^3
• 极化性: 30.729898 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: -4.18
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6