diethyl [(1-benzyl-7-methoxy-1H-indol-3-yl)methyl]phosphonate

• ChemBase编号: 74959
• 分子式: C21H26NO4P
• 平均质量: 387.409201
• 单一同位素质量: 387.15994495
• SMILES: n1(c2c(cccc2OC)c(c1)CP(=O)(OCC)OCC)Cc1ccccc1
• Canonical SMILES: CCOP(=O)(Cc1cn(c2c1cccc2OC)Cc1ccccc1)OCC
• InChI: InChI=1S/C21H26NO4P/c1-4-25-27(23,26-5-2)16-18-15-22(14-17-10-7-6-8-11-17)21-19(18)12-9-13-20(21)24-3/h6-13,15H,4-5,14,16H2,1-3H3
• InChIKey: SITAKAQGYSTTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [(1-benzyl-7-methoxy-1H-indol-3-yl)methyl]phosphonate
• IUPAC传统名: diethyl (1-benzyl-7-methoxyindol-3-yl)methylphosphonate
• 别名: Diethyl[(7-methoxy-1-benzyl-indol-3-yl)methyl] phosphonate

登记号

• MDL号: MFCD02661570
• PubChem SID: 162039877
• PubChem CID: 2773749

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.224235
• LogD (pH = 7.4): 4.224235
• Log P: 4.224235
• 摩尔折射率: 107.4352 cm^3
• 极化性: 43.27405 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true