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结构：COC(=O)c1cc(Br)cc(NC2CCOCC2)c1C
HCID70872676

methyl 5-bromo-2-methyl-3-((tetrahydro-2H-pyran-4-yl)amino)benzoate

methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate

C14H18BrNO3328.2 g/mol
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IDENTITY

结构与身份

标准 SMILES
COC(=O)c1cc(Br)cc(NC2CCOCC2)c1C
InChIKey
SGCILHRPCZDQGD-UHFFFAOYSA-N
分子式
C14H18BrNO3
平均分子量
328.2 g/mol
单同位素质量
327.04701

COMPUTED

结构计算性质

已同步
XLogP
3.2
极性表面积
47.6 Ų
氢键供体
1
氢键受体
4
可旋转键
4
重原子
19
形式电荷
0
复杂度
307

ALIASES

名称与别名

共 22 条
1403257-49-7methyl 5-bromo-2-methyl-3-((tetrahydro-2H-pyran-4-yl)amino)benzoateBenzoic acid, 5-bromo-2-methyl-3-[(tetrahydro-2H-pyran-4-yl)amino]-, methyl esterMFCD28347528methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoateMethyl 5-Bromo-2-methyl-3-[(tetrahydro-2H-pyran-4-yl)amino]benzoatemethyl 5-bromo-2-methyl-3-[(oxan-4-yl)amino]benzoateSCHEMBL13277356SCHEMBL29613526SGCILHRPCZDQGD-UHFFFAOYSA-NCS-M2412AKOS027255919CS-14748SY126273DB-125302W11529F506218A1-10537methyl 5-bromo-2-methyl-3-(tetrahydropyran-4-ylamino)benzoatemethyl5-bromo-2-methyl-3-((tetrahydro-2H-pyran-4-yl)amino)benzoate

REACTIONS

参与反应

71 条
全部作为反应物作为生成物作为试剂作为催化剂作为溶剂
HRID175295

Training data from https://doi.org/10.1039/C8SC04228D (6/10)

作为反应物
HRID 175295 方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

查看条件与参与物
HRID197905

Training data from https://doi.org/10.1039/C8SC04228D (6/10)

作为生成物
HRID 197905 方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

查看条件与参与物
HRID674355

Training data from https://doi.org/10.1039/C8SC04228D (3/10)

作为反应物
HRID 674355 方程式

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

查看条件与参与物
HRID961929

Validation data from https://doi.org/10.1039/C8SC04228D

作为反应物
HRID 961929 方程式

Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

查看条件与参与物