1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-fluorophenyl)piperazine

• ChemBase编号: 455046
• 分子式: C21H20F3N3O
• 平均质量: 387.3982096
• 单一同位素质量: 387.15584694
• SMILES: c1(nc(c(o1)C)CN1CCN(c2c(F)cccc2)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1oc(c(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C21H20F3N3O/c1-14-19(25-21(28-14)16-7-6-15(22)12-18(16)24)13-26-8-10-27(11-9-26)20-5-3-2-4-17(20)23/h2-7,12H,8-11,13H2,1H3
• InChIKey: XUWYLAQONRXZSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-fluorophenyl)piperazine
• IUPAC传统名: 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-fluorophenyl)piperazine
• 别名: 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3961637
• LogD (pH = 7.4): 4.289106
• Log P: 4.328683
• 摩尔折射率: 112.237 cm^3
• 极化性: 38.121326 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.27
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4