864730-52-9 ((4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazole-3-yl]-2-methylbenzamide)

CAS号:
864730-52-9
英文名称:
4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazole-3-yl]-2-methylbenzamide
分子式:
C18H13Cl2F3N2O2
分子量:
417.209233045578

4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazole-3-yl]-2-methylbenzamide(864730-52-9)名称与标识符

名称

英文别名:
864730-52-9;CS-0310489;4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-2-methyl benzoic acid amide;4-[5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-benzamide;4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazole-3-yl]-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-2-methylbenzoic acid amide;4-[5-(3,5-dichlorophenyl)-5-trifluoro methyl-4,5-dihydroisoxazol-3-yl]-2-methyl benzoic acid amide;4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole-3-yl]-2-methylbenzoic acid amide;SCHEMBL738956;4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole-3-yl]-2-methyl benzoic acid amide;4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzamide;

标识符

InChIKey:
UDIXDQLZMGLDPI-UHFFFAOYSA-N
Inchi:
1S/C18H13Cl2F3N2O2/c1-9-4-10(2-3-14(9)16(24)26)15-8-17(27-25-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3,(H2,24,26)
SMILES:
ClC1C=C(C=C(C=1)C1(C(F)(F)F)CC(C2C=CC(C(N)=O)=C(C)C=2)=NO1)Cl

4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazole-3-yl]-2-methylbenzamide(864730-52-9)物化性质

计算特性

  • 精确分子量 : 416.0306175g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 3
  • 同位素质量 : 416.0306175g/mol
  • 重原子数量 : 27
  • 复杂度 : 606
  • 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 : 1
  • 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) : 4.7
  • 拓扑分子极性表面积 : 64.7Ų