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

• ChemBase编号: 727182
• 分子式: C19H20F3N5O2
• 平均质量: 407.3896096
• 单一同位素质量: 407.15690957
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(c2nonc2C)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1nonc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N5O2/c1-12-17(25-29-24-12)27-8-6-26(7-9-27)11-16-13(2)28-18(23-16)14-4-3-5-15(10-14)19(20,21)22/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: GQMRGWOLJJPTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• IUPAC传统名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• 别名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.412923
• LogD (pH = 7.4): 3.0728421
• Log P: 3.0930986
• 摩尔折射率: 112.8371 cm^3
• 极化性: 37.109062 Å^3
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.68
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 4