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

• ChemBase编号: 715874
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCNCC1)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CN1C(=O)NC(C1=O)(C1CCNCC1)c1ccccn1
• InChI: InChI=1S/C18H22N6O3/c1-2-15-21-14(23-27-15)11-24-16(25)18(22-17(24)26,12-6-9-19-10-7-12)13-5-3-4-8-20-13/h3-5,8,12,19H,2,6-7,9-11H2,1H3,(H,22,26)
• InChIKey: NNGQYKUAVAXYQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.63
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: 0.85

JChem

• 摩尔折射率: 96.5179 cm^3
• 极化性: 36.874546 Å^3
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.386396
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4993606
• LogD (pH = 7.4): -1.724661
• Log P: 0.28111944