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

• ChemBase编号: 727005
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c1-14-17(13-25-8-6-24(7-9-25)10-11-26-2)23-18(27-14)15-4-3-5-16(12-15)19(20,21)22/h3-5,12H,6-11,13H2,1-2H3
• InChIKey: CNUDKRVWQMFTRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6674661
• LogD (pH = 7.4): 2.3703158
• Log P: 2.84033
• 摩尔折射率: 108.1065 cm^3
• 极化性: 37.111786 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.97
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6