3-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 850875
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C15H16N2O4/c1-15(2)13(19)17(14(20)21-15)9-12(18)16-7-10-5-3-4-6-11(10)8-16/h3-6H,7-9H2,1-2H3
• InChIKey: PGVZCLYOTPRCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-[2-(1,3-dihydro-2H-isoindol-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.997788
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0982395
• LogD (pH = 7.4): 1.0982395
• Log P: 1.0982395
• 摩尔折射率: 74.0676 cm^3
• 极化性: 28.67961 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.69
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2