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

• ChemBase编号: 708323
• 分子式: C13H20N4OS
• 平均质量: 280.3891
• 单一同位素质量: 280.13578228
• SMILES: o1c(nnc1NCc1sc(nc1CC)C)C(C)(C)C
• Canonical SMILES: CCc1nc(sc1CNc1nnc(o1)C(C)(C)C)C
• InChI: InChI=1S/C13H20N4OS/c1-6-9-10(19-8(2)15-9)7-14-12-17-16-11(18-12)13(3,4)5/h6-7H2,1-5H3,(H,14,17)
• InChIKey: MPGFAJXJAILRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.076498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5036137
• LogD (pH = 7.4): 2.5041056
• Log P: 2.5049908
• 摩尔折射率: 78.058 cm^3
• 极化性: 28.479078 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.88
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5