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

• ChemBase编号: 766870
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nc(nn1c1ccccc1)C1COCC1)CN1C(=O)NCC1=O
• Canonical SMILES: O=C1NCC(=O)N1Cc1nc(nn1c1ccccc1)C1CCOC1
• InChI: InChI=1S/C16H17N5O3/c22-14-8-17-16(23)20(14)9-13-18-15(11-6-7-24-10-11)19-21(13)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,17,23)
• InChIKey: KMJZRJUPEKFTNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.945491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73268455
• LogD (pH = 7.4): 0.73268104
• Log P: 0.73269343
• 摩尔折射率: 86.0383 cm^3
• 极化性: 32.874573 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.1
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4