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

• ChemBase编号: 431639
• 分子式: C17H20F2N2O4
• 平均质量: 354.3485064
• 单一同位素质量: 354.13911357
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CCC(O)(C)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C17H20F2N2O4/c1-17(2,23)6-7-21(3)16(22)14-9-12(25-20-14)10-24-15-5-4-11(18)8-13(15)19/h4-5,8-9,23H,6-7,10H2,1-3H3
• InChIKey: WKEAAZRKYDBCSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.354306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8608502
• LogD (pH = 7.4): 1.8608502
• Log P: 1.8608502
• 摩尔折射率: 87.6006 cm^3
• 极化性: 32.47766 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.37
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7