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

• ChemBase编号: 456710
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C13H13N3O3/c17-11-5-14-13(19)16(11)8-12(18)15-6-9-3-1-2-4-10(9)7-15/h1-4H,5-8H2,(H,14,19)
• InChIKey: XGKGXAXMPKFIQT-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]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
• 别名: 3-[2-(1,3-dihydro-2H-isoindol-2-yl)-2-oxoethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.069241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6324513
• LogD (pH = 7.4): -0.63246036
• Log P: -0.6324512
• 摩尔折射率: 66.8102 cm^3
• 极化性: 25.443974 Å^3
• 极化表面积: 69.72 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: 1
• Log P: -0.14
• LOG S: -2.28
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2