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

• ChemBase编号: 793758
• 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)(c1cnccc1)C1CCNCC1)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CN1C(=O)NC(C1=O)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C18H22N6O3/c1-2-15-21-14(23-27-15)11-24-16(25)18(22-17(24)26,12-5-8-19-9-6-12)13-4-3-7-20-10-13/h3-4,7,10,12,19H,2,5-6,8-9,11H2,1H3,(H,22,26)
• InChIKey: YTQGCBVWAJPABQ-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-3-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-3-yl)imidazolidine-2,4-dione
• 别名: 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.480412
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9378424
• LogD (pH = 7.4): -2.1127384
• Log P: -0.045064803
• 摩尔折射率: 96.8899 cm^3
• 极化性: 36.87339 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

Provided by Chembridge

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