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

• ChemBase编号: 855161
• 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(CCCn1nccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC(C1=O)(C)C)CCCn1cccn1
• InChI: InChI=1S/C14H20N4O4/c1-14(2)12(20)18(13(21)22-14)10-11(19)16(3)7-5-9-17-8-4-6-15-17/h4,6,8H,5,7,9-10H2,1-3H3
• InChIKey: CQLJRJQKPALYNB-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-methyl-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-[3-(pyrazol-1-yl)propyl]acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.123936
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08805629
• LogD (pH = 7.4): -0.08792189
• Log P: -0.087920174
• 摩尔折射率: 88.7582 cm^3
• 极化性: 29.965998 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: 0.13
• LOG S: -2.87
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6