N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 361831
• 分子式: C11H14N4O4
• 平均质量: 266.25326
• 单一同位素质量: 266.10150495
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1c(onc1C)C
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1c(C)noc1C
• InChI: InChI=1S/C11H14N4O4/c1-5-7(6(2)19-15-5)4-12-9(16)3-8-10(17)14-11(18)13-8/h8H,3-4H2,1-2H3,(H,12,16)(H2,13,14,17,18)
• InChIKey: VOOLRTKGBSEDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.6159115
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6866603
• LogD (pH = 7.4): -1.6891887
• Log P: -1.6865847
• 摩尔折射率: 64.0901 cm^3
• 极化性: 24.006392 Å^3
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.01
• LOG S: -0.74
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 4