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

• ChemBase编号: 566231
• 分子式: C11H16N4OS
• 平均质量: 252.33594
• 单一同位素质量: 252.10448215
• SMILES: c1(nc(sc1C)C)C(Nc1oc(nn1)CC)C
• Canonical SMILES: CCc1nnc(o1)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C11H16N4OS/c1-5-9-14-15-11(16-9)12-6(2)10-7(3)17-8(4)13-10/h6H,5H2,1-4H3,(H,12,15)
• InChIKey: NJAFRRWHDINVCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.303272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7343386
• LogD (pH = 7.4): 1.7325534
• Log P: 1.7377418
• 摩尔折射率: 69.008 cm^3
• 极化性: 24.823204 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.87
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4