2,5-dioxopyrrolidin-1-yl 2-(anthracen-9-yl)acetate

• ChemBase编号: 160724
• 分子式: C20H15NO4
• 平均质量: 333.3374
• 单一同位素质量: 333.10010797
• SMILES: c1ccc2c(c1)c(c1c(c2)cccc1)CC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(Cc1c2ccccc2cc2c1cccc2)ON1C(=O)CCC1=O
• InChI: InChI=1S/C20H15NO4/c22-18-9-10-19(23)21(18)25-20(24)12-17-15-7-3-1-5-13(15)11-14-6-2-4-8-16(14)17/h1-8,11H,9-10,12H2
• InChIKey: LOHPSCVBJVUCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 2-(anthracen-9-yl)acetate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 2-(anthracen-9-yl)acetate
• 别名: 2,5-Dioxopyrrolidin-1-yl 2-(Anthracen-2-yl)acetate; 2-Anthraceneacetic Acid 2,5-Dioxo-1-pyrrolidinyl Ester

登记号

• PubChem SID: 162254859
• PubChem CID: 71313448

理论计算性质

• Acid pKa: 17.70806
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.959533
• LogD (pH = 7.4): 2.959533
• Log P: 2.959533
• 摩尔折射率: 90.8198 cm^3
• 极化性: 37.712025 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A678420

A 2-substituted derivative of the polycyclic aromatic hydrocarbon (PAH) Anthracene (A678400).