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

• ChemBase编号: 630827
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1(C(=O)NCC1=O)Cc1nc(nn1Cc1ccccc1)C1COCC1
• Canonical SMILES: O=C1NCC(=O)N1Cc1nc(nn1Cc1ccccc1)C1CCOC1
• InChI: InChI=1S/C17H19N5O3/c23-15-8-18-17(24)21(15)10-14-19-16(13-6-7-25-11-13)20-22(14)9-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,24)
• InChIKey: LENFNZDTVNKTSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.9

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.890019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8069388
• LogD (pH = 7.4): 0.80694425
• Log P: 0.80695844
• 摩尔折射率: 101.1926 cm^3
• 极化性: 33.981537 Å^3
• 极化表面积: 89.35 Å^2