HCID10113655

2-(Ethyl-[5-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yl]-pent-4-ynyl}-amino)-ethanol

2-[ethyl-[5-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]pent-4-ynyl]amino]ethanol

C23H23F3N2OS432.5 g/mol

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IDENTITY

结构与身份

标准SMILES: CCN(CCO)CCCC#Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIKey: IDPMLDMRHZRSJI-UHFFFAOYSA-N
分子式: C23H23F3N2OS
平均分子量: 432.5 g/mol
单同位素质量: 432.14831902

COMPUTED

结构计算性质

已同步

XLogP: 5.6
极性表面积: 64.6 Å²
氢键供体: 1
氢键受体: 7
可旋转键: 8
重原子: 30
形式电荷: 0
复杂度: 594

ALIASES

名称与别名

共 3 条

2-(Ethyl-[5-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yl]-pent-4-ynyl}-amino)-ethanol2-(Ethyl-{5-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yl]-pent-4-ynyl}-amino)-ethanolSCHEMBL5035560

REACTIONS

参与反应

4 条

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

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uspto-grants-2008_11 · 10.6084/m9.figshare.5104873.v1 · US07449483B2

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uspto-grants-2007_02 · 10.6084/m9.figshare.5104873.v1 · US07173043B2

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uspto-grants-2005_10 · 10.6084/m9.figshare.5104873.v1 · US06951879B2

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