methyl 3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoate

• ChemBase编号: 174451
• 分子式: C26H24N2O2
• 平均质量: 396.48096
• 单一同位素质量: 396.18377802
• SMILES: c1(ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H24N2O2/c1-30-25(29)18-17-24-19-28(20-27-24)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,19-20H,17-18H2,1H3
• InChIKey: FSUWVSSCCGVYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoate
• IUPAC传统名: methyl 3-[1-(triphenylmethyl)imidazol-4-yl]propanoate
• 别名: 1-(Triphenylmethyl)-1H-imidazole-4-propanoic Acid Methyl Ester; 3-(1-Triphenylmethyl-1H-imidazol-4-yl)propionic Acid Methyl Ester; Methyl 3-(1-Tritylimidazol-4-yl) Propionate

登记号

• CAS号: 102676-60-8
• PubChem SID: 164230361
• PubChem CID: 10475868

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7052574
• LogD (pH = 7.4): 5.3121295
• Log P: 5.337534
• 摩尔折射率: 119.2136 cm^3
• 极化性: 45.8312 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White to Off-White Solid
• 熔点: 140-142°C

安全信息

• 保存条件: -20°C Freezer