HCID507309

Isopropyl 4-fluoro-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate

propan-2-yl 4-fluoro-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate

C16H18FNO4S339.4 g/mol

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IDENTITY

结构与身份

标准SMILES: CC1=C(C(=O)Nc2cc(C(=O)OC(C)C)ccc2F)SCCO1
InChIKey: XVGRHCGSHPSGPL-UHFFFAOYSA-N
分子式: C16H18FNO4S
平均分子量: 339.4 g/mol
单同位素质量: 339.09405739

COMPUTED

结构计算性质

已同步

XLogP: 2.9
极性表面积: 89.9 Å²
氢键供体: 1
氢键受体: 6
可旋转键: 5
重原子: 23
形式电荷: 0
复杂度: 494

ALIASES

名称与别名

共 5 条

SCHEMBL9198177XVGRHCGSHPSGPL-UHFFFAOYSA-Nisopropyl 4-fluoro-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate1-Methylethyl 3-[[(5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl]amino]-4-fluorobenzoateBenzoic acid, 3-[[(5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl]amino]-4-fluoro-, 1-methylethyl ester

REACTIONS

参与反应

2 条

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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uspto-grants-1997_12 · 10.6084/m9.figshare.5104873.v1 · US05693827

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