106447-64-7 (5-cyclopropyl-3-(isocyanomethyl)-1,2,4-oxadiazole,5-cyclopropyl-3-(isocyanomethyl)-1,2,4-oxadiazole)

CAS号:
106447-64-7
中文名称:
5-cyclopropyl-3-(isocyanomethyl)-1,2,4-oxadiazole
英文名称:
5-cyclopropyl-3-(isocyanomethyl)-1,2,4-oxadiazole
分子式:
C7H7N3O
分子量:
149.149980783463

5-cyclopropyl-3-(isocyanomethyl)-1,2,4-oxadiazole(106447-64-7)名称与标识符

名称

中文别名:
5-cyclopropyl-3-(isocyanomethyl)-1,2,4-oxadiazole;
英文别名:
5-cyclopropyl-3-(isocyanomethyl)-1,2,4-oxadiazole;3-isocyanomethyl-5-cyclopropyl-1,2,4-oxadiazole;CTK0G3329;5-cyclopropyl-3-isocyanomethyl-1,2,4-oxadiazol;1,2,4-Oxadiazole, 5-cyclopropyl-3-(isocyanomethyl)-;ACMC-20ma5k;5-cyclopropyl-3-isocyano-1,2,4-oxadiazole;5-Cyclopropyl-3-isocyanomethyl-1,2,4-oxadiazole;3-isocyanomethyl-5-cyclopropyl-1,2,4-oxadiazole; CTK0G3329; 5-cyclopropyl-3-isocyanomethyl-1,2,4-oxadiazol; 1,2,4-Oxadiazole, 5-cyclopropyl-3-(isocyanomethyl)-; ACMC-20ma5k; 5-cyclopropyl-3-isocyano-1,2,4-oxadiazole; 5-Cyclopropyl-3-isocyanomethyl-1,2,4-oxadiazole;;106447-64-7;SCHEMBL7281812;BGHGVAKKIBOJGS-UHFFFAOYSA-N;DTXSID10444259;5-cyclopropyl-3-isocyanomethyl-1,2,4oxadiazole;

标识符

InChIKey:
BGHGVAKKIBOJGS-UHFFFAOYSA-N
Inchi:
1S/C7H7N3O/c1-8-4-6-9-7(11-10-6)5-2-3-5/h5H,2-4H2
SMILES:
O1C(C2CC2)=NC(C[N+]#[C-])=N1

5-cyclopropyl-3-(isocyanomethyl)-1,2,4-oxadiazole(106447-64-7)物化性质

实验特性

  • LogP : 0.59700
  • PSA : 43.28

计算特性

  • 精确分子量 : 149.05901
  • 氢键供体数量 : 0
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 2
  • 同位素质量 : 149.058911855g/mol
  • 重原子数量 : 11
  • 复杂度 : 193
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 0.4
  • 拓扑分子极性表面积 : 43.3Ų