1-[2-oxo-2-(3-propylmorpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 525731
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C12H19N3O4/c1-2-3-9-8-19-5-4-15(9)11(17)7-14-6-10(16)13-12(14)18/h9H,2-8H2,1H3,(H,13,16,18)
• InChIKey: BCHGWLPYAORQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-oxo-2-(3-propylmorpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[2-oxo-2-(3-propylmorpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 1-[2-oxo-2-(3-propylmorpholin-4-yl)ethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.617744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9430187
• LogD (pH = 7.4): -0.9455785
• Log P: -0.94298595
• 摩尔折射率: 66.2613 cm^3
• 极化性: 25.830112 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.48
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4