bis({3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propyl}amino) oxalate

• ChemBase编号: 811157
• 分子式: C52H48N6O4
• 平均质量: 820.97532
• 单一同位素质量: 820.37370405
• SMILES: O(C(=O)C(=O)ONCCCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)NCCCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(=O)ONCCCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)ONCCCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C52H48N6O4/c59-49(61-55-35-19-33-47-37-57(39-53-47)51(41-21-7-1-8-22-41,42-23-9-2-10-24-42)43-25-11-3-12-26-43)50(60)62-56-36-20-34-48-38-58(40-54-48)52(44-27-13-4-14-28-44,45-29-15-5-16-30-45)46-31-17-6-18-32-46/h1-18,21-32,37-40,55-56H,19-20,33-36H2
• InChIKey: RKRAFIZVHMTJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis({3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propyl}amino) oxalate
• IUPAC传统名: bis({3-[1-(triphenylmethyl)imidazol-4-yl]propyl}amino) oxalate
• 别名: 3-(1-TRITYL-1H-IMIDAZOL-4-YL)-PROPYLAMINE OXALATE

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 9.630184
• LogD (pH = 7.4): 11.013729
• Log P: 11.089313
• 摩尔折射率: 264.6996 cm^3
• 极化性: 93.81787 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%