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

• ChemBase编号: 452614
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H15N5O4/c21-12(9-20-14(22)8-17-15(20)23)16-7-11-18-13(24-19-11)6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,21)(H,17,23)
• InChIKey: PBMUPWZIXABXSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.000824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.054385133
• LogD (pH = 7.4): -0.054491192
• Log P: -0.054383777
• 摩尔折射率: 82.6483 cm^3
• 极化性: 30.895449 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.37
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6