438481-54-0 ((N-2-(3,4-dimethoxyphenyl)ethyl-6-{2,4-dioxo-3-azatricyclo7.3.1.0^{5,13}trideca-1(12),5,7,9(13),10-pentaen-3-yl}hexanamide)

CAS号:
438481-54-0
英文名称:
N-2-(3,4-dimethoxyphenyl)ethyl-6-{2,4-dioxo-3-azatricyclo7.3.1.0^{5,13}trideca-1(12),5,7,9(13),10-pentaen-3-yl}hexanamide
分子式:
C28H30N2O5
分子量:
474.548207759857

N-2-(3,4-dimethoxyphenyl)ethyl-6-{2,4-dioxo-3-azatricyclo7.3.1.0^{5,13}trideca-1(12),5,7,9(13),10-pentaen-3-yl}hexanamide(438481-54-0)名称与标识符

名称

英文别名:
N-2-(3,4-dimethoxyphenyl)ethyl-6-{2,4-dioxo-3-azatricyclo7.3.1.0^{5,13}trideca-1(12),5,7,9(13),10-pentaen-3-yl}hexanamide;438481-54-0;N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)hexanamide;SR-01000497233-1;AKOS000528934;N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}hexanamide;SMR000286119;MLS000677356;F1169-0003;Z56915346;SR-01000497233;N-(3,4-dimethoxyphenethyl)-6-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)hexanamide;1H-Benz[de]isoquinoline-2(3H)-hexanamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxo-;

标识符

InChIKey:
WLHVYFOVRDZTDA-UHFFFAOYSA-N
Inchi:
1S/C28H30N2O5/c1-34-23-14-13-19(18-24(23)35-2)15-16-29-25(31)12-4-3-5-17-30-27(32)21-10-6-8-20-9-7-11-22(26(20)21)28(30)33/h6-11,13-14,18H,3-5,12,15-17H2,1-2H3,(H,29,31)
SMILES:
C1(=O)C2=C3C(C=CC=C3C(=O)N1CCCCCC(NCCC1=CC=C(OC)C(OC)=C1)=O)=CC=C2

N-2-(3,4-dimethoxyphenyl)ethyl-6-{2,4-dioxo-3-azatricyclo7.3.1.0^{5,13}trideca-1(12),5,7,9(13),10-pentaen-3-yl}hexanamide(438481-54-0)物化性质

计算特性

  • 精确分子量 : 474.21547206g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 11
  • 同位素质量 : 474.21547206g/mol
  • 重原子数量 : 35
  • 复杂度 : 713
  • 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) : 4.4
  • 拓扑分子极性表面积 : 84.9Ų