1-{2-hydroxy-3-[(2,3-2H2)naphthalen-1-yloxy](2H5)propyl}pyrrolidine-2,5-dione

• ChemBase编号: 170608
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: c1cccc2c1c(ccc2)OCC(CN1C(=O)CCC1=O)O
• Canonical SMILES: OC(CN1C(=O)CCC1=O)COc1cccc2c1cccc2
• InChI: InChI=1S/C17H17NO4/c19-13(10-18-16(20)8-9-17(18)21)11-22-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13,19H,8-11H2
• InChIKey: AEPOJXVSQUFPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[(2,3-^2H₂)naphthalen-1-yloxy](^2H₅)propyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-{2-hydroxy-3-[(2,3-^2H₂)naphthalen-1-yloxy](^2H₅)propyl}pyrrolidine-2,5-dione
• 别名: 1-[2-Hydroxy-3-(1-naphthalenyloxy)propyl]-2,5-pyrrolidinedione-d7

登记号

• PubChem SID: 164226518
• PubChem CID: 71749050

理论计算性质

• Acid pKa: 14.040519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2333959
• LogD (pH = 7.4): 1.2333958
• Log P: 1.2333959
• 摩尔折射率: 80.143 cm^3
• 极化性: 32.5792 Å^3
• 极化表面积: 66.84 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; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

安全信息

• 保存条件: Refrigerator, under inert atmosphere

详细说明

Toronto Research Chemicals - H948607

Intermediate in the synthesis of a labelled metabolite of Propranolol (P831800).