4-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase编号: 393369
• 分子式: C14H13F3N6OS
• 平均质量: 370.3528296
• 单一同位素质量: 370.08236473
• SMILES: c1(sc(nn1)N1CCN(Cc2c3c(non3)ccc2)CC1)C(F)(F)F
• Canonical SMILES: FC(c1nnc(s1)N1CCN(CC1)Cc1cccc2c1non2)(F)F
• InChI: InChI=1S/C14H13F3N6OS/c15-14(16,17)12-18-19-13(25-12)23-6-4-22(5-7-23)8-9-2-1-3-10-11(9)21-24-20-10/h1-3H,4-8H2
• InChIKey: MZSLDHRJKFRUOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5443033
• LogD (pH = 7.4): 2.647262
• Log P: 2.7175946
• 摩尔折射率: 87.4815 cm^3
• 极化性: 31.896696 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.45
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4