2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 612205
• 分子式: C10H14N6O2S2
• 平均质量: 314.38716
• 单一同位素质量: 314.06196572
• SMILES: s1c(nnc1N)SCC(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)CSc1nnc(s1)N)C
• InChI: InChI=1S/C10H14N6O2S2/c1-3-7-12-6(15-18-7)4-16(2)8(17)5-19-10-14-13-9(11)20-10/h3-5H2,1-2H3,(H2,11,13)
• InChIKey: SWGGUIAACHWJHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.450416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48759073
• LogD (pH = 7.4): 0.48759237
• Log P: 0.4875924
• 摩尔折射率: 79.4499 cm^3
• 极化性: 28.55834 Å^3
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.2
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6