3-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 350668
• 分子式: C11H9N5O3
• 平均质量: 259.22086
• 单一同位素质量: 259.07053917
• SMILES: N1(C(=O)NCC1=O)Cc1nc(no1)c1ccncc1
• Canonical SMILES: O=C1NCC(=O)N1Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C11H9N5O3/c17-9-5-13-11(18)16(9)6-8-14-10(15-19-8)7-1-3-12-4-2-7/h1-4H,5-6H2,(H,13,18)
• InChIKey: RXUZTKJXAIUBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• 别名: 3-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.330624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21933173
• LogD (pH = 7.4): -0.21883965
• Log P: -0.21878223
• 摩尔折射率: 73.7527 cm^3
• 极化性: 24.003382 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.11
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3