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

• ChemBase编号: 417828
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)Cl)CN1CCOC1=O
• InChI: InChI=1S/C16H17ClN4O3/c1-11-8-18-21(9-12-3-2-4-13(17)7-12)15(11)19-14(22)10-20-5-6-24-16(20)23/h2-4,7-8H,5-6,9-10H2,1H3,(H,19,22)
• InChIKey: XXFZIYIMUCJEGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.563011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1361463
• LogD (pH = 7.4): 2.1362045
• Log P: 2.1362054
• 摩尔折射率: 100.8911 cm^3
• 极化性: 33.794983 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.13
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5