Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![8-Bromo-2-(2-isopropyl-5-methoxymethyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulene 分子结构式](/api/mol/58204387/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- COCc1nc(-c2cn3c(n2)-c2ccc(Br)cc2OCC3)n(C(C)C)n1
- InChIKey
- LOXCRPAYZNMGCX-UHFFFAOYSA-N
- 分子式
- C18H20BrN5O2
- 平均分子量
- 418.3 g/mol
- 单同位素质量
- 417.08004
COMPUTED
结构计算性质
- XLogP
- 2.2
- 极性表面积
- 67 Ų
- 氢键供体
- 0
- 氢键受体
- 5
- 可旋转键
- 4
- 重原子
- 26
- 形式电荷
- 0
- 复杂度
- 484
ALIASES
名称与别名
SCHEMBL1485362LOXCRPAYZNMGCX-UHFFFAOYSA-N8-Bromo-2-(2-isopropyl-5-methoxymethyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulene
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
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