Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
查看![Ethyl 3-(4-{[3-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-thiadiazol-3-yl)-2-ethylphenyl]methyl}-1-piperidinyl)propanoate 分子结构式](/api/mol/58494103/svg/360x280.svg)
HCID58494103
Ethyl 3-(4-{[3-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-thiadiazol-3-yl)-2-ethylphenyl]methyl}-1-piperidinyl)propanoate
ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate
C30H38ClN3O3S556.2 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)CCN1CCC(Cc2cccc(-c3nsc(-c4ccc(OC(C)C)c(Cl)c4)n3)c2CC)CC1
- InChIKey
- KFZACDSFGGOCCU-UHFFFAOYSA-N
- 分子式
- C30H38ClN3O3S
- 平均分子量
- 556.2 g/mol
- 单同位素质量
- 555.232241
COMPUTED
结构计算性质
- XLogP
- 7.5
- 极性表面积
- 92.8 Ų
- 氢键供体
- 0
- 氢键受体
- 7
- 可旋转键
- 12
- 重原子
- 38
- 形式电荷
- 0
- 复杂度
- 723
ALIASES
名称与别名
SCHEMBL1293353KFZACDSFGGOCCU-UHFFFAOYSA-Nethyl 3-(4-{[3-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-thiadiazol-3-yl)-2-ethylphenyl]methyl}-1-piperidinyl)propanoate
REACTIONS
