5-ethyl-5-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 765294
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2ncc(c3nc(no3)C)cc2)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C18H22N6O3/c1-3-18(16(25)21-17(26)22-18)13-6-8-24(9-7-13)14-5-4-12(10-19-14)15-20-11(2)23-27-15/h4-5,10,13H,3,6-9H2,1-2H3,(H2,21,22,25,26)
• InChIKey: YWOHIONICZYQHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.176934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7987578
• LogD (pH = 7.4): 1.8814582
• Log P: 1.8833569
• 摩尔折射率: 109.295 cm^3
• 极化性: 37.16562 Å^3
• 极化表面积: 113.25 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: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.19
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 4