HCID9877706

6-Amino-3-butyl-phthalide

6-amino-3-butyl-3H-2-benzofuran-1-one

C12H15NO2205.25 g/molCAS 385810-91-3

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IDENTITY

结构与身份

标准SMILES: CCCCC1OC(=O)c2cc(N)ccc21
InChIKey: DQBGVUCLKLYTJM-UHFFFAOYSA-N
分子式: C12H15NO2
平均分子量: 205.25 g/mol
单同位素质量: 205.11027872

COMPUTED

结构计算性质

等待补全

XLogP: 2.9
极性表面积: 52.3 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 3
重原子: 15
形式电荷: 0
复杂度: 242

物化、安全与法规信息正在同步。

ALIASES

名称与别名

共 10 条

6-Amino-3-butyl-phthalide6-amino-3-butyl-2-benzofuran-1(3H)-one385810-91-3SCHEMBL6738033CHEMBL2347887DTXSID60876844DTXSID70432192DQBGVUCLKLYTJM-UHFFFAOYSA-N1(3H)-Isobenzofuranone,3-Bu-6-NH2AA-504/32132011

REACTIONS

相关反应

21 条

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 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 (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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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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