HCID57900330

3-chloro-4-(N-(2-hydroxyethyl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-2-carboxamido)benzoic acid

3-chloro-4-[4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carbonyl(2-hydroxyethyl)amino]benzoic acid

C22H18ClNO5S443.9 g/molCAS 1189815-95-9

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IDENTITY

结构与身份

标准SMILES: O=C(O)c1ccc(N(CCO)C(=O)c2cc3c(s2)-c2ccccc2OCC3)c(Cl)c1
InChIKey: ARXFVHSPLKZFJG-UHFFFAOYSA-N
分子式: C22H18ClNO5S
平均分子量: 443.9 g/mol
单同位素质量: 443.0594215

COMPUTED

结构计算性质

已同步

XLogP: 4.1
极性表面积: 115 Å²
氢键供体: 2
氢键受体: 6
可旋转键: 5
重原子: 30
形式电荷: 0
复杂度: 637

ALIASES

名称与别名

共 7 条

SCHEMBL989570ARXFVHSPLKZFJG-UHFFFAOYSA-NDTXSID1011137921189815-95-93-chloro-4-(N-(2-hydroxyethyl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-2-carboxamido)benzoic acid3-Chloro-4-[(4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carbonyl)(2-hydroxyethyl)amino]benzoic acid3-Chloro-4-[[(4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)carbonyl](2-hydroxyethyl)amino]benzoic acid

REACTIONS