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

• ChemBase编号: 738285
• 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)CC(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C15H15N5O4/c1-8-17-13(20-24-8)10-4-2-9(3-5-10)7-16-12(21)6-11-14(22)19-15(23)18-11/h2-5,11H,6-7H2,1H3,(H,16,21)(H2,18,19,22,23)
• InChIKey: RLYYOAYWAQXALB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630561
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.15432903
• LogD (pH = 7.4): 0.15183648
• Log P: 0.15436102
• 摩尔折射率: 93.3748 cm^3
• 极化性: 31.536547 Å^3
• 极化表面积: 126.22 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: 6
• 质子供体: 3
• Log P: -0.73
• LOG S: -2.29
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 5