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

• ChemBase编号: 325547
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C14H19N5O4/c1-19(7-10-16-13(23-18-10)8-3-2-4-8)11(20)6-5-9-12(21)17-14(22)15-9/h8-9H,2-7H2,1H3,(H2,15,17,21,22)
• InChIKey: ZAXKFMDJZVQABU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.623051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08530562
• LogD (pH = 7.4): -0.08784159
• Log P: -0.08527315
• 摩尔折射率: 79.1263 cm^3
• 极化性: 29.836681 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: -1.48
• LOG S: -1.59
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6