N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 480588
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H17N5O4/c22-13(9-11-15(23)20-16(24)18-11)17-7-6-14-19-12(21-25-14)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,17,22)(H2,18,20,23,24)
• InChIKey: GGRANIRIRJYZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.597019
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.26626733
• LogD (pH = 7.4): 0.2635752
• Log P: 0.26630178
• 摩尔折射率: 86.8957 cm^3
• 极化性: 32.71893 Å^3
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.95
• LOG S: -2.2
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 7