N-tert-butyl-3-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-2-methylbenzamide

• ChemBase编号: 456576
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)NCC1=O)CC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H22N4O4/c1-10-11(15(24)20-17(2,3)4)6-5-7-12(10)19-13(22)9-21-14(23)8-18-16(21)25/h5-7H,8-9H2,1-4H3,(H,18,25)(H,19,22)(H,20,24)
• InChIKey: VVQISHNHRIHHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-2-methylbenzamide
• IUPAC传统名: N-tert-butyl-3-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-2-methylbenzamide
• 别名: N-(tert-butyl)-3-{[(2,5-dioxoimidazolidin-1-yl)acetyl]amino}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.559064
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3274376
• LogD (pH = 7.4): 0.32740837
• Log P: 0.3274382
• 摩尔折射率: 93.1266 cm^3
• 极化性: 34.469707 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: -1.37
• LOG S: -1.87
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 5