2094559-58-5 (Brexpiprazole Impurity 2,N-4-((2-Oxo-1,2-dihydroquinolin-7-yl)oxy)butyl Brexpiprazole)

CAS号:
2094559-58-5
中文名称:
Brexpiprazole Impurity 2
英文名称:
N-4-((2-Oxo-1,2-dihydroquinolin-7-yl)oxy)butyl Brexpiprazole
分子式:
C38H40N4O4S
分子量:
648.813608169556

Brexpiprazole Impurity 2(2094559-58-5)名称与标识符

名称

英文别名:
Brexpiprazole Impurity 2;Z2379806938;7-{4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy}-1-{4-[(2-oxo-1,2-dihydroquinolin-7-yl)oxy]butyl}-1,2-dihydroquinolin-2-one;2094559-58-5;CS-0166016;N-[4-((2-Oxo-1,2-dihydroquinolin-7-yl)oxy)butyl] Brexpiprazole; 2(1H)-Quinolinone, 7-[4-(4-benzo[b]thien-4-yl-1-piperazinyl)butoxy]-1-[4-[(1,2-dihydro-2-oxo-7-quinolinyl)oxy]butyl]- (ACI); 7-[4-(4-Benzo[b]thien-4-yl-1-piperazinyl)butoxy]-1-[4-[(1,2-dihydro-2-oxo-7-quinolinyl)oxy]butyl]-2(1H)-quinolinone (ACI);EX-A3371;EN300-364395;N-[4-((2-Oxo-1,2-dihydroquinolin-7-yl)oxy)butyl]Brexpiprazole;N-[4-((2-Oxo-1,2-dihydroquinolin-7-yl)oxy)butyl] Brexpiprazole;7-(4-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)butoxy)-1-(4-((2-oxo-1,2-dihydroquinolin-7-yl)oxy)butyl)quinolin-2(1H)-one;7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one;7-(4-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)butoxy)-1-(4-((2-oxo-1,2-dihydroquinolin-7-yl)oxy)butyl)quinolin-2(1H)-one? (Brexpiprazole Impurity pound(c);AKOS033887462;

标识符

InChIKey:
ASMZGKYPXIZKIZ-UHFFFAOYSA-N
Inchi:
1S/C38H40N4O4S/c43-37-14-10-28-8-12-30(26-33(28)39-37)45-24-4-2-18-42-35-27-31(13-9-29(35)11-15-38(42)44)46-23-3-1-17-40-19-21-41(22-20-40)34-6-5-7-36-32(34)16-25-47-36/h5-16,25-27H,1-4,17-24H2,(H,39,43)
SMILES:
S1C=CC2=C1C=CC=C2N1CCN(CCCCOC2=CC=C3C=CC(N(CCCCOC4=CC=C5C=CC(NC5=C4)=O)C3=C2)=O)CC1

Brexpiprazole Impurity 2(2094559-58-5)物化性质

计算特性

  • 精确分子量 : 648.27702694 g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 13
  • 同位素质量 : 648.27702694 g/mol
  • 重原子数量 : 47
  • 复杂度 : 1110
  • 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) : 6.6
  • 拓扑分子极性表面积 : 103
  • 分子量 : 648.8

Brexpiprazole Impurity 2(2094559-58-5)合成路线

合成路线:1 步
反应条件:
参考文献:
Industry-Oriented Route Evaluation and Process Optimization for the Preparation of Brexpiprazole
Chen, Weiming; Suo, Jin; Liu, Yongjian; Xie, Yuanchao; Wu, Mingjun; et al, Organic Process Research & Development, 2019, 23(5), 852-857