4-(2-butyl-1-benzofuran-3-carbonyl)-2-iodophenol

• ChemBase编号: 165549
• 分子式: C19H17IO3
• 平均质量: 420.24095
• 单一同位素质量: 420.0222424
• SMILES: c1cccc2c1c(c(o2)CCCC)C(=O)c1ccc(c(c1)I)O
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1ccc(c(c1)I)O)cccc2
• InChI: InChI=1S/C19H17IO3/c1-2-3-7-17-18(13-6-4-5-8-16(13)23-17)19(22)12-9-10-15(21)14(20)11-12/h4-6,8-11,21H,2-3,7H2,1H3
• InChIKey: SPJWRQCARFHMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-butyl-1-benzofuran-3-carbonyl)-2-iodophenol
• IUPAC传统名: 4-(2-butyl-1-benzofuran-3-carbonyl)-2-iodophenol
• 别名: (2-Butyl-3-benzofuranyl)(4-hydroxy-3-iodophenyl)methanone; L 6424; De(diethylaminoethyl-5-iodo) Amiodarone

登记号

• CAS号: 147030-50-0
• PubChem SID: 162259682
• PubChem CID: 13455774

理论计算性质

• Acid pKa: 6.695201
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.801672
• LogD (pH = 7.4): 5.061536
• Log P: 5.8283224
• 摩尔折射率: 99.6937 cm^3
• 极化性: 39.23739 Å^3
• 极化表面积: 50.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D228480

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)