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

• ChemBase编号: 486079
• 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(c2c(OCC)cccc2)CC1)c1c(c(F)ccc1)F
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C23H25F2N3O2/c1-3-29-21-10-5-4-9-20(21)28-13-11-27(12-14-28)15-19-16(2)30-23(26-19)17-7-6-8-18(24)22(17)25/h4-10H,3,11-15H2,1-2H3
• InChIKey: NDZGWJRVDWZHPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2432714
• LogD (pH = 7.4): 4.319694
• Log P: 4.385118
• 摩尔折射率: 123.2324 cm^3
• 极化性: 42.778522 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.43
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4