4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase编号: 714302
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(C(c2nocc2)C)C)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)C)c1ccon1
• InChI: InChI=1S/C16H16N4O4/c1-10(13-7-8-24-18-13)19(2)15(22)11-3-5-12(6-4-11)20-9-14(21)17-16(20)23/h3-8,10H,9H2,1-2H3,(H,17,21,23)
• InChIKey: FJEVOCGZVPYXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[1-(3-isoxazolyl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46854392
• LogD (pH = 7.4): 0.45946515
• Log P: 0.46866113
• 摩尔折射率: 84.6185 cm^3
• 极化性: 31.571634 Å^3
• 极化表面积: 95.75 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: 1
• Log P: -1.19
• LOG S: -1.89
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4