3-oxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxylic acid

• ChemBase编号: 121737
• 分子式: C15H12N2O3
• 平均质量: 268.26738
• 单一同位素质量: 268.08479225
• SMILES: N1(C(=O)c2c(C1)cccc2C(=O)O)Cc1cnccc1
• Canonical SMILES: OC(=O)c1cccc2c1C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C15H12N2O3/c18-14-13-11(4-1-5-12(13)15(19)20)9-17(14)8-10-3-2-6-16-7-10/h1-7H,8-9H2,(H,19,20)
• InChIKey: XZEOKUWTYLNHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxylic acid
• IUPAC传统名: 3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylic acid
• 别名: 3-oxo-2-(pyridin-3-ylmethyl)isoindoline-4-carboxylic acid

登记号

• PubChem SID: 162216090
• PubChem CID: 4914670

理论计算性质

• Acid pKa: 3.5867686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48307523
• LogD (pH = 7.4): -2.0238907
• Log P: 0.1967787
• 摩尔折射率: 73.1963 cm^3
• 极化性: 27.152996 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true