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

• ChemBase编号: 368579
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)N1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C15H17N3O3/c1-16-12(14(20)17(2)15(16)21)7-13(19)18-8-10-5-3-4-6-11(10)9-18/h3-6,12H,7-9H2,1-2H3
• InChIKey: FRDFIHKVHRZTBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.16931
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04019391
• LogD (pH = 7.4): 0.04019386
• Log P: 0.040193934
• 摩尔折射率: 76.1516 cm^3
• 极化性: 29.105125 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.25
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2