Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
查看![trans-8-Chloro-5-(2-methoxy-ethyl)-1-[4-(5-methyl-isoxazol-3-yl)-cyclohexyl]-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulene 分子结构式](/api/mol/54589246/svg/360x280.svg)
HCID54589246
trans-8-Chloro-5-(2-methoxy-ethyl)-1-[4-(5-methyl-isoxazol-3-yl)-cyclohexyl]-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulene
3-[4-[8-chloro-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2-oxazole
C23H28ClN5O2442 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3cc(C)on3)CC2)C1
- InChIKey
- WSSSOEBZLCNVTP-UHFFFAOYSA-N
- 分子式
- C23H28ClN5O2
- 平均分子量
- 442 g/mol
- 单同位素质量
- 441.1931528
COMPUTED
结构计算性质
- XLogP
- 2.9
- 极性表面积
- 69.2 Ų
- 氢键供体
- 0
- 氢键受体
- 6
- 可旋转键
- 5
- 重原子
- 31
- 形式电荷
- 0
- 复杂度
- 592
物化、安全与法规信息正在同步。
ALIASES
名称与别名
SCHEMBL2590157SCHEMBL2590158WSSSOEBZLCNVTP-QAQDUYKDSA-Ntrans-8-Chloro-5-(2-methoxy-ethyl)-1-[4-(5-methyl-isoxazol-3-yl)-cyclohexyl]-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulene
REACTIONS
参与反应