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 Å²
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

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

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

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

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

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

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

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uspto-grants-2016_07 · 10.6084/m9.figshare.5104873.v1 · US09382234B2

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uspto-grants-2016_07 · 10.6084/m9.figshare.5104873.v1 · US09382234B2

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