[(diphenylphosphoroso)(4-methoxyphenyl)methyl]({3-[4-(3-{[(diphenylphosphoroso)(4-methoxyphenyl)methyl]amino}propyl)piperazin-1-yl]propyl})amine|[(diphenylphosphoroso)(4-methoxyphenyl)methyl]({3-[4-...

基本信息

化学结构

分子式

C₅₀H₅₈N₄O₄P₂

分子量

840.967442

精确质量

840.39332962

电荷

InChI

InChI=1S/C50H58N4O4P2/c1-57-43-29-25-41(26-30-43)49(59(55,45-17-7-3-8-18-45)46-19-9-4-10-20-46)51-33-15-35-53-37-39-54(40-38-53)36-16-34-52-50(42-27-31-44(58-2)32-28-42)60(56,47-21-11-5-12-22-47)48-23-13-6-14-24-48/h3-14,17-32,49-52H,15-16,33-40H2,1-2H3

InChIKey

GFXZFTHULBPRMZ-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)NCCCN1CCN(CC1)CCCNC(P(=O)(c1ccccc1)c1ccccc1)c1ccc(cc1)OC

Isomeric Smiles

P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)NCCCN1CCN(CC1)CCCNC(c1ccc(cc1)OC)P(=O)(c1ccccc1)c1ccccc1

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

3.0086243