5-(2,6-difluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 339952
• 分子式: C20H18F2N2O3
• 平均质量: 372.3653264
• 单一同位素质量: 372.12854889
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H18F2N2O3/c1-24(11-10-14-6-3-2-4-7-14)20(25)18-12-15(27-23-18)13-26-19-16(21)8-5-9-17(19)22/h2-9,12H,10-11,13H2,1H3
• InChIKey: RXTWHQNGMNLALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-methyl-N-(2-phenylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8069751
• LogD (pH = 7.4): 3.8069751
• Log P: 3.8069751
• 摩尔折射率: 96.7535 cm^3
• 极化性: 35.798595 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.71
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7