N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 387200
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(c(cn1)C(NC(=O)CN1C(=O)OCC1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)CN1CCOC1=O
• InChI: InChI=1S/C21H22N4O3/c1-14(23-20(26)13-24-10-11-28-21(24)27)18-12-22-25(15(18)2)19-9-5-7-16-6-3-4-8-17(16)19/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: LJTSFOSCGQNEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.0576315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1753585
• LogD (pH = 7.4): 2.1754503
• Log P: 2.1754515
• 摩尔折射率: 105.7104 cm^3
• 极化性: 41.93706 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 2.78
• LOG S: -4.62
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5