1,3-dioxo-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase编号: 122329
• 分子式: C15H10N2O4
• 平均质量: 282.2509
• 单一同位素质量: 282.06405681
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)Cc1ncccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C15H10N2O4/c18-13-11-5-4-9(15(20)21)7-12(11)14(19)17(13)8-10-3-1-2-6-16-10/h1-7H,8H2,(H,20,21)
• InChIKey: IURSGGXNUSIVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dioxo-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC传统名: 1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxylic acid
• 别名: 1,3-dioxo-2-(pyridin-2-ylmethyl)isoindoline-5-carboxylic acid

登记号

• PubChem SID: 162216682
• PubChem CID: 6460470

理论计算性质

• Acid pKa: 3.443707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7693718
• LogD (pH = 7.4): -2.1874902
• Log P: 0.26445943
• 摩尔折射率: 73.4012 cm^3
• 极化性: 27.065922 Å^3
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true