N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)(2H4)ethyl]acetamide

• ChemBase编号: 170723
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: c1(c(cc2c(c1)c(c[nH]2)CCNC(=O)C)O)OC
• Canonical SMILES: COc1cc2c(CCNC(=O)C)c[nH]c2cc1O
• InChI: InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)
• InChIKey: OMYMRCXOJJZYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)(^2H₄)ethyl]acetamide
• IUPAC传统名: N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)(^2H₄)ethyl]acetamide
• 别名: N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide-d4; 6-Hydroxy-N-acetyl-5-methoxytryptamine-d4; 6-Hydroxy Melatonin-d4

登记号

• PubChem SID: 164226633
• PubChem CID: 71749111

理论计算性质

• Acid pKa: 9.2939
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.843978
• LogD (pH = 7.4): 0.8385781
• Log P: 0.8440475
• 摩尔折射率: 68.2608 cm^3
• 极化性: 27.221521 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H944627

A labelled metabolite of Melatonin (S689050).

参考文献

• Huether, G., et al.: Life Sci., 51, 945 (1992)
• Holmes, M., et al.: J. Clin. Oncol., 18, 3668 (1992)
• Roth, G., et al.: J. Clin. Endocrinol. Metab., 86, 3292 (1992)