5-{[1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 714283
• 分子式: C13H11N5O4
• 平均质量: 301.25754
• 单一同位素质量: 301.08110386
• SMILES: N1C(=O)NC(C1=O)Cc1n(ncn1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)Cc1ncnn1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H11N5O4/c19-12-8(16-13(20)17-12)4-11-14-5-15-18(11)7-1-2-9-10(3-7)22-6-21-9/h1-3,5,8H,4,6H2,(H2,16,17,19,20)
• InChIKey: ZHACMTFTZHGNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{[2-(2H-1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 5-{[1-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.6132765
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18114953
• LogD (pH = 7.4): -0.18369931
• Log P: -0.18107954
• 摩尔折射率: 72.7331 cm^3
• 极化性: 28.172466 Å^3
• 极化表面积: 107.37 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: 2
• Log P: -0.1
• LOG S: -2.62
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 3