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

• ChemBase编号: 711048
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C1(=O)N(CC(=O)N(Cc2cc(n3nccc3)ccc2)C)CCO1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CN1CCOC1=O
• InChI: InChI=1S/C16H18N4O3/c1-18(15(21)12-19-8-9-23-16(19)22)11-13-4-2-5-14(10-13)20-7-3-6-17-20/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: XAKRPUWHKFTZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.375294
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7934573
• LogD (pH = 7.4): 0.7935137
• Log P: 0.79351443
• 摩尔折射率: 84.5884 cm^3
• 极化性: 32.690277 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.73
• LOG S: -2.12
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5