1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 529160
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(oc(nn1)C(C)(C)C)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C15H23N5OS/c1-11-16-12(10-22-11)9-19-5-7-20(8-6-19)14-18-17-13(21-14)15(2,3)4/h10H,5-9H2,1-4H3
• InChIKey: NNQDMMGOILXSPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-[(2-methyl-1,3-thiazol-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): 1.7416949
• LogD (pH = 7.4): 2.0974185
• Log P: 2.1045027
• 摩尔折射率: 88.8182 cm^3
• 极化性: 33.035603 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: 0.86
• LOG S: -2.35
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4