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

• ChemBase编号: 425614
• 分子式: C20H20F3N5O
• 平均质量: 403.4009096
• 单一同位素质量: 403.16199495
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ncccn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N5O/c1-14-17(13-27-8-10-28(11-9-27)19-24-6-3-7-25-19)26-18(29-14)15-4-2-5-16(12-15)20(21,22)23/h2-7,12H,8-11,13H2,1H3
• InChIKey: BAWBFKKYYQKHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 2-[4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]pyrimidine
• 别名: 2-[4-({5-methyl-2-[3-(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): 2.5607426
• LogD (pH = 7.4): 3.4899688
• Log P: 3.5337014
• 摩尔折射率: 114.1718 cm^3
• 极化性: 38.333958 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: -4.91
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4