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

• ChemBase编号: 462471
• 分子式: C23H25F2N3O2
• 平均质量: 413.4603064
• 单一同位素质量: 413.1914835
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)CCOc1ccccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1oc(c(n1)CN1CCN(CC1)CCOc1ccccc1)C)F
• InChI: InChI=1S/C23H25F2N3O2/c1-17-22(26-23(30-17)20-15-18(24)7-8-21(20)25)16-28-11-9-27(10-12-28)13-14-29-19-5-3-2-4-6-19/h2-8,15H,9-14,16H2,1H3
• InChIKey: WXIVIALTZJWWTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9405918
• LogD (pH = 7.4): 3.5808651
• Log P: 3.9389105
• 摩尔折射率: 122.0743 cm^3
• 极化性: 43.15951 Å^3
• 极化表面积: 41.74 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: 0
• Log P: 4.69
• LOG S: -3.14
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7