HCID140409595

O-Octyl Dabigatran Ethyl Ester

ethyl 3-[[1-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C36H45N7O5655.8 g/molCAS 211915-07-0

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IDENTITY

结构与身份

标准SMILES: CCCCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIKey: HEJZABCHPVKGHZ-UHFFFAOYSA-N
分子式: C36H45N7O5
平均分子量: 655.8 g/mol
单同位素质量: 655.34821756

COMPUTED

结构计算性质

等待补全

XLogP: 6.4
极性表面积: 152 Å²
氢键供体: 3
氢键受体: 9
可旋转键: 20
重原子: 48
形式电荷: 0
复杂度: 1,020

物化、安全与法规信息正在同步。

ALIASES

名称与别名

共 8 条

211915-07-0O-Octyl Dabigatran Ethyl EsterM6JYH92LPBO-OctylDabigatranEthylEsterSCHEMBL6781620beta-Alanine, N-[[2-[[[4-[imino[[(octyloxy)carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl esterN-[[2-[[[4-[Imino[[(octyloxy)carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-beta-alanine ethyl esterO-Octyl Dabigatran Ethyl Ester; ss-Alanine, N-[[2-[[[4-[imino[[(octyloxy)carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester; Ethyl 3-[[1-Methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl](pyridi

REACTIONS

参与反应

3 条

uspto-grants-2004_03 · 10.6084/m9.figshare.5104873.v1 · US06710055B2

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Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

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uspto-grants-2000_07 · 10.6084/m9.figshare.5104873.v1 · US06087380

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