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

• ChemBase编号: 865274
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C18H20N4O4/c1-18(2)16(24)21(17(25)26-18)12-15(23)20(3)11-13-7-4-5-8-14(13)22-10-6-9-19-22/h4-10H,11-12H2,1-3H3
• InChIKey: HUFUNLVYGGCDGK-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-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.077341
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4327741
• LogD (pH = 7.4): 1.4328301
• Log P: 1.4328308
• 摩尔折射率: 93.8747 cm^3
• 极化性: 36.465927 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.02
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5