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

• ChemBase编号: 408457
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: c1(nc(c(o1)C)CN1CCN(c2c(ccc(c2)C)C)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)Cc1nc(oc1C)c1cc(F)ccc1F)C
• InChI: InChI=1S/C23H25F2N3O/c1-15-4-5-16(2)22(12-15)28-10-8-27(9-11-28)14-21-17(3)29-23(26-21)19-13-18(24)6-7-20(19)25/h4-7,12-13H,8-11,14H2,1-3H3
• InChIKey: XTXLYYZVZLPPCO-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-(2,5-dimethylphenyl)piperazine
• IUPAC传统名: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2,5-dimethylphenyl)piperazine
• 别名: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2,5-dimethylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8247523
• LogD (pH = 7.4): 5.0998025
• Log P: 5.212824
• 摩尔折射率: 122.103 cm^3
• 极化性: 41.933178 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.61
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4