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

• ChemBase编号: 612995
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(onc1c1ccccc1)N1CCC(C2(C(=O)NC(=O)N2)C)CC1
• Canonical SMILES: O=C1NC(=O)NC1(C)C1CCN(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O3/c1-17(14(23)19-15(24)20-17)12-7-9-22(10-8-12)16-18-13(21-25-16)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H2,19,20,23,24)
• InChIKey: CQFYGDGNPRDRAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.153264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.477344
• LogD (pH = 7.4): 2.4765956
• Log P: 2.477355
• 摩尔折射率: 101.7728 cm^3
• 极化性: 34.43291 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 1.21
• LOG S: -2.72
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 3