tert-butyl 3-(2-acetamidoethyl)-5-hydroxy-1H-indole-1-carboxylate

• ChemBase编号: 159180
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(ccc2c(c1)c(cn2C(=O)OC(C)(C)C)CCNC(=O)C)O
• Canonical SMILES: CC(=O)NCCc1cn(c2c1cc(O)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O4/c1-11(20)18-8-7-12-10-19(16(22)23-17(2,3)4)15-6-5-13(21)9-14(12)15/h5-6,9-10,21H,7-8H2,1-4H3,(H,18,20)
• InChIKey: QUAVYOODOLRNPA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162253315
• PubChem CID: 71312843

理论计算性质

• Acid pKa: 9.537739
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9947389
• LogD (pH = 7.4): 1.9916471
• Log P: 1.9947786
• 摩尔折射率: 86.4971 cm^3
• 极化性: 34.659687 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethylformamide; Methanol
• 外观: Pale Brown Foam

详细说明

Toronto Research Chemicals - A171155

Protected Serotonin.