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

• ChemBase编号: 743287
• 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)COc1cc(F)ccc1)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C16H17FN4O4/c17-11-2-1-3-13(8-11)25-10-12-9-14(20-19-12)15(22)18-4-5-21-6-7-24-16(21)23/h1-3,8-9H,4-7,10H2,(H,18,22)(H,19,20)
• InChIKey: ABALSIZQUNELMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-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: 9.1130495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0603019
• LogD (pH = 7.4): 1.0522835
• Log P: 1.0604064
• 摩尔折射率: 86.4631 cm^3
• 极化性: 32.31616 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: 1.92
• LOG S: -4.36
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7