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

• ChemBase编号: 703463
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(NCc1noc(n1)c1ccccc1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C15H15N5O4/c21-12(7-6-10-13(22)19-15(23)17-10)16-8-11-18-14(24-20-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,21)(H2,17,19,22,23)
• InChIKey: FNEJVVNBMUPQPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3870115
• LogD (pH = 7.4): 0.38453075
• Log P: 0.38704324
• 摩尔折射率: 92.8903 cm^3
• 极化性: 31.61601 Å^3
• 极化表面积: 126.22 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: 3
• Log P: -0.52
• LOG S: -2.47
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 6