5-(2,4-difluorophenoxymethyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 359194
• 分子式: C20H22F2N4O3
• 平均质量: 404.4104864
• 单一同位素质量: 404.16599702
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H22F2N4O3/c1-20(2,3)18(10-26-7-6-23-12-26)24-19(27)16-9-14(29-25-16)11-28-17-5-4-13(21)8-15(17)22/h4-9,12,18H,10-11H2,1-3H3,(H,24,27)
• InChIKey: NLDSWOKXSZEOLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.277243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6277158
• LogD (pH = 7.4): 3.0920818
• Log P: 3.1591628
• 摩尔折射率: 102.2422 cm^3
• 极化性: 38.207756 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.26
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8