1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 571225
• 分子式: C13H16F3N5OS
• 平均质量: 347.3592496
• 单一同位素质量: 347.10276582
• SMILES: c1(sc(nn1)N1CCN(Cc2c(onc2C)C)CC1)C(F)(F)F
• Canonical SMILES: Cc1onc(c1CN1CCN(CC1)c1nnc(s1)C(F)(F)F)C
• InChI: InChI=1S/C13H16F3N5OS/c1-8-10(9(2)22-19-8)7-20-3-5-21(6-4-20)12-18-17-11(23-12)13(14,15)16/h3-7H2,1-2H3
• InChIKey: SAVOFGWGFGBIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2030594
• LogD (pH = 7.4): 2.0301235
• Log P: 2.0630486
• 摩尔折射率: 82.5879 cm^3
• 极化性: 28.901333 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.69
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4