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

• ChemBase编号: 678437
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nc(no1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1onc(n1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H21N5O4/c1-18(2,3)12-6-4-11(5-7-12)16-21-14(27-22-16)8-19-13(24)10-23-15(25)9-20-17(23)26/h4-7H,8-10H2,1-3H3,(H,19,24)(H,20,26)
• InChIKey: HOWVBZHAJNWTQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.413731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5719984
• LogD (pH = 7.4): 1.5719577
• Log P: 1.5719988
• 摩尔折射率: 107.379 cm^3
• 极化性: 37.022022 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: 1.78
• LOG S: -3.43
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6