4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]benzaldehyde

• ChemBase编号: 78640
• 分子式: C18H15NO4
• 平均质量: 309.316
• 单一同位素质量: 309.10010797
• SMILES: N1(C(=O)c2c(cccc2)C1=O)CCCOc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)OCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H15NO4/c20-12-13-6-8-14(9-7-13)23-11-3-10-19-17(21)15-4-1-2-5-16(15)18(19)22/h1-2,4-9,12H,3,10-11H2
• InChIKey: WACIDFSJZAPASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]benzaldehyde
• IUPAC传统名: 4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde
• 别名: 4-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propoxy]benzaldehyde

登记号

• MDL号: MFCD01763516
• PubChem SID: 162043403
• PubChem CID: 1989089

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3336108
• LogD (pH = 7.4): 2.3336108
• Log P: 2.3336108
• 摩尔折射率: 86.2131 cm^3
• 极化性: 31.833618 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true