5-{[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 723562
• 分子式: C15H14N6O3
• 平均质量: 326.31006
• 单一同位素质量: 326.11273834
• SMILES: N1(C(=O)N(C(C1=O)Cc1nc(no1)c1cc2nc[nH]c2cc1)C)C
• Canonical SMILES: O=C1N(C)C(=O)N(C1Cc1onc(n1)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C15H14N6O3/c1-20-11(14(22)21(2)15(20)23)6-12-18-13(19-24-12)8-3-4-9-10(5-8)17-7-16-9/h3-5,7,11H,6H2,1-2H3,(H,16,17)
• InChIKey: CZCGQBFDCGSZPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-{[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-{[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.503705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65788776
• LogD (pH = 7.4): 0.9079299
• Log P: 0.912685
• 摩尔折射率: 94.1615 cm^3
• 极化性: 32.809784 Å^3
• 极化表面积: 108.22 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: -0.09
• LOG S: -2.81
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 3