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

• ChemBase编号: 434098
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: c1(c2nc(no2)C2COCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C12H16N4O2S/c1-3-13-12-14-7(2)9(19-12)11-15-10(16-18-11)8-4-5-17-6-8/h8H,3-6H2,1-2H3,(H,13,14)
• InChIKey: IWJJJXJDFLVPEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.97996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.668079
• LogD (pH = 7.4): 1.6681788
• Log P: 1.6681801
• 摩尔折射率: 84.3955 cm^3
• 极化性: 27.423391 Å^3
• 极化表面积: 73.07 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: 1
• Log P: 1.08
• LOG S: -2.17
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4