5-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 418036
• 分子式: C13H18N6O4
• 平均质量: 322.31982
• 单一同位素质量: 322.13895309
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C13H18N6O4/c1-8-14-10(17-23-8)7-18-2-4-19(5-3-18)11(20)6-9-12(21)16-13(22)15-9/h9H,2-7H2,1H3,(H2,15,16,21,22)
• InChIKey: GIHZOMKTYIAGRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.624857
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6942506
• LogD (pH = 7.4): -1.6705697
• Log P: -1.6676673
• 摩尔折射率: 78.4212 cm^3
• 极化性: 29.548058 Å^3
• 极化表面积: 120.67 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: 7
• 质子供体: 2
• Log P: -1.89
• LOG S: -1.25
• 极化表面积: 120.67 Å^2
• 可自由旋转的化学键: 4