5-(2-fluorophenoxymethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 455918
• 分子式: C16H17FN4O4
• 平均质量: 348.3289832
• 单一同位素质量: 348.12338326
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C16H17FN4O4/c17-12-3-1-2-4-14(12)25-10-11-9-13(20-19-11)15(22)18-5-6-21-7-8-24-16(21)23/h1-4,9H,5-8,10H2,(H,18,22)(H,19,20)
• InChIKey: NIFSTKJVLSZHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.113001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0603019
• LogD (pH = 7.4): 1.0522827
• Log P: 1.0604064
• 摩尔折射率: 86.4631 cm^3
• 极化性: 32.316475 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -4.32
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7