1-[(2,6-dimethylphenyl)carbamoyl]-N,N-diethylmethanamine oxide

• ChemBase编号: 172300
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: c1ccc(c(c1C)NC(=O)C[N+](CC)(CC)[O-])C
• Canonical SMILES: CC[N+](CC(=O)Nc1c(C)cccc1C)(CC)[O-]
• InChI: InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
• InChIKey: YDVXPJXUHRROBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dimethylphenyl)carbamoyl]-N,N-diethylmethanamine oxide
• IUPAC传统名: 1-[(2,6-dimethylphenyl)carbamoyl]-N,N-diethylmethanamine oxide
• 别名: 2-(Diethyloxidoamino)-N-(2,6-dimethylphenyl)acetamide; 2-(Diethylamino)-2',6'-acetoxylidide N-Oxide; 2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide N2-Oxide; Lidocaine N-Oxide

登记号

• CAS号: 2903-45-9
• PubChem SID: 164228210
• PubChem CID: 3036923

理论计算性质

• Acid pKa: 13.4697075
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7185372
• LogD (pH = 7.4): 1.7185378
• Log P: 1.7185382
• 摩尔折射率: 75.9745 cm^3
• 极化性: 27.759937 Å^3
• 极化表面积: 55.98 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; DMSO; Ethyl Acetate
• 外观: White Solid
• 熔点: 127-129°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - L397815

A novel metabolite of Lidocaine (L397800).

参考文献

• Kupfer, A., et al.: Drug Metab. Dispos., 8, 1 ( 1980), Patterson, L., et al.: J. Pharm. Pharmacol., 38, 326 (1986)
• Gerding, T., et al.: Xenobiotica, 20, 525 (1986)