1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 766721
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H24F3N3O2/c1-16-21(27-22(31-16)17-6-8-20(30-2)9-7-17)15-28-10-12-29(13-11-28)19-5-3-4-18(14-19)23(24,25)26/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: XDGJNFSHASQACD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2137783
• LogD (pH = 7.4): 4.503107
• Log P: 4.6207542
• 摩尔折射率: 124.0247 cm^3
• 极化性: 42.576893 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: 4.51
• LOG S: -5.38
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4