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

• ChemBase编号: 763320
• 分子式: C22H21ClF3N3O
• 平均质量: 435.8698496
• 单一同位素质量: 435.13252465
• SMILES: c1(nc(c(o1)C)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1cccc(c1)C(F)(F)F)c1ccccc1Cl
• InChI: InChI=1S/C22H21ClF3N3O/c1-15-20(27-21(30-15)18-7-2-3-8-19(18)23)14-28-9-11-29(12-10-28)17-6-4-5-16(13-17)22(24,25)26/h2-8,13H,9-12,14H2,1H3
• InChIKey: UQLRJOLGRRYDFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0125957
• LogD (pH = 7.4): 5.273759
• Log P: 5.3824706
• 摩尔折射率: 122.3663 cm^3
• 极化性: 41.97471 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.97
• LOG S: -6.1
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4