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

• ChemBase编号: 552312
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: c1(nc(c(o1)C)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O2/c1-3-31-22-10-5-4-9-20(22)23-28-21(17(2)32-23)16-29-11-13-30(14-12-29)19-8-6-7-18(15-19)24(25,26)27/h4-10,15H,3,11-14,16H2,1-2H3
• InChIKey: KOHRDXSVSQWHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{[2-(2-ethoxyphenyl)-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): 3.6191454
• LogD (pH = 7.4): 4.8714924
• Log P: 4.9775624
• 摩尔折射率: 128.7733 cm^3
• 极化性: 44.41382 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: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.96
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4