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

• ChemBase编号: 122330
• 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)Cc1cnccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C15H10N2O4/c18-13-11-4-3-10(15(20)21)6-12(11)14(19)17(13)8-9-2-1-5-16-7-9/h1-7H,8H2,(H,20,21)
• InChIKey: SMHXCNFVPMENIX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 348125-25-7
• MDL号: MFCD01179532
• PubChem SID: 162216683
• PubChem CID: 791576

理论计算性质

• Acid pKa: 3.52368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6213401
• LogD (pH = 7.4): -2.1467803
• Log P: 0.06953412
• 摩尔折射率: 73.9234 cm^3
• 极化性: 27.065125 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