uspto-grants-2011_05 · 10.6084/m9.figshare.5104873.v1 · US07943669B2
查看![{2-Methyl-4-[3-(3-morpholin-4-yl-prop-1-ynyl)-5-(5-trifluoromethyl-pyridin-2-yloxy)-phenylsulfanyl]-phenoxy}-acetic Acid Ethyl Ester 分子结构式](/api/mol/67169960/svg/360x280.svg)
HCID67169960
{2-Methyl-4-[3-(3-morpholin-4-yl-prop-1-ynyl)-5-(5-trifluoromethyl-pyridin-2-yloxy)-phenylsulfanyl]-phenoxy}-acetic Acid Ethyl Ester
ethyl 2-[2-methyl-4-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenoxy]acetate
C30H29F3N2O5S586.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)COc1ccc(Sc2cc(C#CCN3CCOCC3)cc(Oc3ccc(C(F)(F)F)cn3)c2)cc1C
- InChIKey
- HRTUFPLAOJBXHY-UHFFFAOYSA-N
- 分子式
- C30H29F3N2O5S
- 平均分子量
- 586.6 g/mol
- 单同位素质量
- 586.17492769
COMPUTED
结构计算性质
- XLogP
- 6.1
- 极性表面积
- 95.4 Ų
- 氢键供体
- 0
- 氢键受体
- 11
- 可旋转键
- 11
- 重原子
- 41
- 形式电荷
- 0
- 复杂度
- 890
ALIASES
名称与别名
{2-Methyl-4-[3-(3-morpholin-4-yl-prop-1-ynyl)-5-(5-trifluoromethyl-pyridin-2-yloxy)-phenylsulfanyl]-phenoxy}-acetic Acid Ethyl EsterSCHEMBL1810495
REACTIONS
参与反应
uspto-grants-2011_05 · 10.6084/m9.figshare.5104873.v1 · US07943669B2
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uspto-grants-2012_07 · 10.6084/m9.figshare.5104873.v1 · US08217086B2
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Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D
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