{2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2-iodophenoxy]ethyl}diethylamine

• ChemBase编号: 165578
• 分子式: C25H30INO3
• 平均质量: 519.41507
• 单一同位素质量: 519.12704183
• SMILES: c1cccc2c1c(c(o2)CCCC)C(=O)c1ccc(c(c1)I)OCCN(CC)CC
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1ccc(c(c1)I)OCCN(CC)CC)cccc2
• InChI: InChI=1S/C25H30INO3/c1-4-7-11-23-24(19-10-8-9-12-21(19)30-23)25(28)18-13-14-22(20(26)17-18)29-16-15-27(5-2)6-3/h8-10,12-14,17H,4-7,11,15-16H2,1-3H3
• InChIKey: DKWLFFXBYKTKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2-iodophenoxy]ethyl}diethylamine
• IUPAC传统名: {2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2-iodophenoxy]ethyl}diethylamine
• 别名: (2-Butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone; L 6355; Deiodo Amiodarone

登记号

• CAS号: 85642-08-6
• PubChem SID: 162259711
• PubChem CID: 559482

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.809373
• LogD (pH = 7.4): 5.5558276
• Log P: 6.706477
• 摩尔折射率: 131.6923 cm^3
• 极化性: 51.835598 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D229025

An intermediate of Amiodarone (A632950).

参考文献

• Weir, S., et al.: J. Pharm. Sci., 74, 460 (1985)
• Ramanathan, R., et al.: Anal. Chem., 72, 1352 (1985)