3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}propanamide

• ChemBase编号: 459376
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C14H20N4O4/c1-8(2)11-6-9(17-22-11)7-18(3)12(19)5-4-10-13(20)16-14(21)15-10/h6,8,10H,4-5,7H2,1-3H3,(H2,15,16,20,21)
• InChIKey: KTVVJLGOQLTCLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methylpropanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(5-isopropyl-3-isoxazolyl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.627473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33668345
• LogD (pH = 7.4): -0.3391858
• Log P: -0.33665046
• 摩尔折射率: 77.6237 cm^3
• 极化性: 29.531473 Å^3
• 极化表面积: 104.54 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: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.79
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6