Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
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HCID59683554
tert-Butyl (4-{(3-chloro-4-fluoro-benzo[b]thiophene-2-carbonyl)-[2-methoxy-5-(2-methyl-pyridin-4-yl)-benzyl]-amino}-cyclohexyl)-methyl-carbamate
tert-butyl N-[4-[(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
C35H39ClFN3O4S652.2 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COc1ccc(-c2ccnc(C)c2)cc1CN(C(=O)c1sc2cccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
- InChIKey
- LSZYEZLIMUEUDT-UHFFFAOYSA-N
- 分子式
- C35H39ClFN3O4S
- 平均分子量
- 652.2 g/mol
- 单同位素质量
- 651.2333838
COMPUTED
结构计算性质
- XLogP
- 8.1
- 极性表面积
- 100 Ų
- 氢键供体
- 0
- 氢键受体
- 7
- 可旋转键
- 9
- 重原子
- 45
- 形式电荷
- 0
- 复杂度
- 1,010
物化、安全与法规信息正在同步。
ALIASES
名称与别名
SCHEMBL12678499LSZYEZLIMUEUDT-UHFFFAOYSA-Ntert-Butyl (4-{(3-chloro-4-fluoro-benzo[b]thiophene-2-carbonyl)-[2-methoxy-5-(2-methyl-pyridin-4-yl)-benzyl]-amino}-cyclohexyl)-methyl-carbamatetert-Butyl(4-{(3-chloro-4-fluoro-benzo[b]thiophene-2-carbonyl)-[2-methoxy-5-(2-methyl-pyridin-4-yl)-benzyl]-amino}-cyclohexyl)-methyl-carbamate
REACTIONS
参与反应
uspto-grants-2012_09 · 10.6084/m9.figshare.5104873.v1 · US08273747B2
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