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

• ChemBase编号: 449670
• 分子式: C10H13ClN4OS
• 平均质量: 272.75442
• 单一同位素质量: 272.04985974
• SMILES: s1c(c(nc1CCNc1oc(nn1)CC)C)Cl
• Canonical SMILES: CCc1nnc(o1)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C10H13ClN4OS/c1-3-7-14-15-10(16-7)12-5-4-8-13-6(2)9(11)17-8/h3-5H2,1-2H3,(H,12,15)
• InChIKey: LJTAKFUQTGYFLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.898516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5299904
• LogD (pH = 7.4): 1.5301548
• Log P: 1.5301702
• 摩尔折射率: 68.1219 cm^3
• 极化性: 25.00686 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: 2.37
• LOG S: -3.42
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5