2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 486283
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)OC(C1=O)(C)C)CCn1cccn1
• InChI: InChI=1S/C14H20N4O4/c1-4-16(8-9-17-7-5-6-15-17)11(19)10-18-12(20)14(2,3)22-13(18)21/h5-7H,4,8-10H2,1-3H3
• InChIKey: JEFDSYXXRGUJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.077694
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20879541
• LogD (pH = 7.4): 0.20892636
• Log P: 0.20892805
• 摩尔折射率: 88.6414 cm^3
• 极化性: 29.965942 Å^3
• 极化表面积: 84.74 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: 0
• Log P: 0.45
• LOG S: -1.83
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6