N-[2-(3,4,5-trimethoxyphenyl)ethyl]acetamide

• ChemBase编号: 159350
• 分子式: C13H19NO4
• 平均质量: 253.29426
• 单一同位素质量: 253.13140809
• SMILES: c1c(c(c(cc1CCNC(=O)C)OC)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C13H19NO4/c1-9(15)14-6-5-10-7-11(16-2)13(18-4)12(8-10)17-3/h7-8H,5-6H2,1-4H3,(H,14,15)
• InChIKey: SNMFNOQKGANWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4,5-trimethoxyphenyl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4,5-trimethoxyphenyl)ethyl]acetamide
• 别名: N-[2-(3,4,5-Trimethoxyphenyl)ethyl]acetamide; N-Acetyl-3,4,5-trimethoxyphenethylamine; NSC 326675; N-Acetyl Mescaline

登记号

• CAS号: 4593-89-9
• PubChem SID: 162253485
• PubChem CID: 100597

理论计算性质

• Acid pKa: 15.333198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7335081
• LogD (pH = 7.4): 0.7335082
• Log P: 0.7335083
• 摩尔折射率: 68.1198 cm^3
• 极化性: 26.478804 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-White to Pale Yellow Solid
• 熔点: 77-90°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A186300

A metabolite of Mescaline (T795730).

参考文献

• Andreu, J., et al.: Biochemistry, 30, 3777 (1967)
• Banerjee, A., et al.: J. Biol. Chem., 267, 13335 (1967)
• Musacchio, J.M. et al.: Biochem. Pharmacol., 16, 963 (1967)