N-{3-acetyl-4-[3-(2-acetyl-4-butanamidophenoxy)-2-hydroxypropoxy]phenyl}butanamide

• ChemBase编号: 171103
• 分子式: C27H34N2O7
• 平均质量: 498.56806
• 单一同位素质量: 498.23660144
• SMILES: c1c(ccc(c1C(=O)C)OCC(COc1ccc(cc1C(=O)C)NC(=O)CCC)O)NC(=O)CCC
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(COc1ccc(cc1C(=O)C)NC(=O)CCC)O
• InChI: InChI=1S/C27H34N2O7/c1-5-7-26(33)28-19-9-11-24(22(13-19)17(3)30)35-15-21(32)16-36-25-12-10-20(14-23(25)18(4)31)29-27(34)8-6-2/h9-14,21,32H,5-8,15-16H2,1-4H3,(H,28,33)(H,29,34)
• InChIKey: DSBONHQVMSZXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-acetyl-4-[3-(2-acetyl-4-butanamidophenoxy)-2-hydroxypropoxy]phenyl}butanamide
• IUPAC传统名: N-{3-acetyl-4-[3-(2-acetyl-4-butanamidophenoxy)-2-hydroxypropoxy]phenyl}butanamide
• 别名: N,N'-[(2-Hydroxypropane-1,3-diyl)bis[oxy(3-acetyl-1,4-phenylene)]]dibutanamide(Acebutolol Impurity)

登记号

• PubChem SID: 164227013
• PubChem CID: 71587977

理论计算性质

• 可自由旋转的化学键: 14
• 里宾斯基五规则: true
• Acid pKa: 13.5095215
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.710214
• LogD (pH = 7.4): 2.7102137
• Log P: 2.710214
• 摩尔折射率: 138.0233 cm^3
• 极化性: 52.054768 Å^3
• 极化表面积: 131.03 Å^2

详细说明

Toronto Research Chemicals - H950830

Acebutolol (A123800) impurity.