5-(2,4-difluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 337153
• 分子式: C20H18F2N2O3
• 平均质量: 372.3653264
• 单一同位素质量: 372.12854889
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H18F2N2O3/c1-24(10-9-14-5-3-2-4-6-14)20(25)18-12-16(27-23-18)13-26-19-8-7-15(21)11-17(19)22/h2-8,11-12H,9-10,13H2,1H3
• InChIKey: WRGJYPKGVHEXSL-UHFFFAOYSA-N

名称和登记号

名称

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

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: 35.798096 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: 3.16
• LOG S: -5.05
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7