2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

• ChemBase编号: 598930
• 分子式: C18H23FN4O4
• 平均质量: 378.3980232
• 单一同位素质量: 378.17033346
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)OCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCN1CCOC1=O
• InChI: InChI=1S/C18H23FN4O4/c19-14-3-1-13(2-4-14)12-23-8-6-21-17(25)15(23)11-16(24)20-5-7-22-9-10-27-18(22)26/h1-4,15H,5-12H2,(H,20,24)(H,21,25)
• InChIKey: FBQODTGGMKECMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.282776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7069001
• LogD (pH = 7.4): -0.19513349
• Log P: -0.18247283
• 摩尔折射率: 94.8447 cm^3
• 极化性: 36.603374 Å^3
• 极化表面积: 90.98 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: 1.37
• LOG S: -0.89
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7