Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
查看![10a-[4-(2-hydroxyethoxy)phenyl]-1-[(3-methyl-1,2-oxazol-4-yl)carbonyl]-2,3,10,10a-tetrahydro-1H,5H-imidazo[1,2-a]pyrrolo[1,2-d]pyrazin-5-one 分子结构式](/api/mol/58406381/svg/360x280.svg)
HCID58406381
10a-[4-(2-hydroxyethoxy)phenyl]-1-[(3-methyl-1,2-oxazol-4-yl)carbonyl]-2,3,10,10a-tetrahydro-1H,5H-imidazo[1,2-a]pyrrolo[1,2-d]pyrazin-5-one
3-[4-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
C22H22N4O5422.4 g/mol
IDENTITY
结构与身份
- 标准SMILES
- Cc1nocc1C(=O)N1CCN2C(=O)c3cccn3CC12c1ccc(OCCO)cc1
- InChIKey
- ZKFBEGVCUGLABE-UHFFFAOYSA-N
- 分子式
- C22H22N4O5
- 平均分子量
- 422.4 g/mol
- 单同位素质量
- 422.15901982
COMPUTED
结构计算性质
- XLogP
- 0.7
- 极性表面积
- 101 Ų
- 氢键供体
- 1
- 氢键受体
- 6
- 可旋转键
- 5
- 重原子
- 31
- 形式电荷
- 0
- 复杂度
- 699
ALIASES
名称与别名
SCHEMBL2337380ZKFBEGVCUGLABE-UHFFFAOYSA-N10a-[4-(2-hydroxyethoxy)phenyl]-1-[(3-methyl-1,2-oxazol-4-yl)carbonyl]-2,3,10,10a-tetrahydro-1H,5H-imidazo[1,2-a]pyrrolo[1,2-d]pyrazin-5-one
REACTIONS
