tert-butyl 3-(2-acetamidoethyl)-1H-indol-5-yl carbonate

• ChemBase编号: 159182
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(ccc2c(c1)c(c[nH]2)CCNC(=O)C)OC(=O)OC(C)(C)C
• Canonical SMILES: CC(=O)NCCc1c[nH]c2c1cc(cc2)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O4/c1-11(20)18-8-7-12-10-19-15-6-5-13(9-14(12)15)22-16(21)23-17(2,3)4/h5-6,9-10,19H,7-8H2,1-4H3,(H,18,20)
• InChIKey: YZULPGLZVZXVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(2-acetamidoethyl)-1H-indol-5-yl carbonate
• IUPAC传统名: tert-butyl 3-(2-acetamidoethyl)-1H-indol-5-yl carbonate
• 别名: O-tert-Butoxycarbonyl-normelatonin; O-tert-Butoxycarbonyl-O-demethylmelatonin; N-[2-(O-tert-Butoxycarbonyl-5-hydroxyindol-3-yl)ethyl]-acetamide; O-tert-Butoxycarbonyl-5-hydroxymelatonin; [1-(O-tert-Butoxycarbonyl)-3-(2-acetamidoethyl)-5-hydroxy]indole; N-Acetyl-O-tert-butoxycarbonyl Serotonin

登记号

• PubChem SID: 162253317
• PubChem CID: 71312845

理论计算性质

• Acid pKa: 15.278743
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5857956
• LogD (pH = 7.4): 2.5857959
• Log P: 2.5857959
• 摩尔折射率: 86.3783 cm^3
• 极化性: 34.742096 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: White Foam

详细说明

Toronto Research Chemicals - A171165

Protected Serotonin.