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

• ChemBase编号: 518404
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: N1(C(=O)N(C(C1=O)Cc1nc(n[nH]1)C1CCOCC1)C)C
• Canonical SMILES: O=C1N(C)C(=O)N(C1Cc1[nH]nc(n1)C1CCOCC1)C
• InChI: InChI=1S/C13H19N5O3/c1-17-9(12(19)18(2)13(17)20)7-10-14-11(16-15-10)8-3-5-21-6-4-8/h8-9H,3-7H2,1-2H3,(H,14,15,16)
• InChIKey: PQTZTJDUTLUERH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.510807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07958157
• LogD (pH = 7.4): -0.110556155
• Log P: -0.07909089
• 摩尔折射率: 75.4604 cm^3
• 极化性: 28.2148 Å^3
• 极化表面积: 91.42 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: 5
• 质子供体: 1
• Log P: -1.86
• LOG S: -1.06
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3