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

• ChemBase编号: 556520
• 分子式: C20H20F3N5O
• 平均质量: 403.4009096
• 单一同位素质量: 403.16199495
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: FC(c1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)c1ncccn1)(F)F
• InChI: InChI=1S/C20H20F3N5O/c1-14-17(13-27-9-11-28(12-10-27)19-24-7-2-8-25-19)26-18(29-14)15-3-5-16(6-4-15)20(21,22)23/h2-8H,9-13H2,1H3
• InChIKey: IVCJIWRNWVMWRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5475721
• LogD (pH = 7.4): 3.4885337
• Log P: 3.5337014
• 摩尔折射率: 114.1718 cm^3
• 极化性: 38.333035 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.92
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4