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

• ChemBase编号: 608319
• 分子式: C18H22ClFN4O4
• 平均质量: 412.8430832
• 单一同位素质量: 412.1313611
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)OCC1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCCN1CCOC1=O
• InChI: InChI=1S/C18H22ClFN4O4/c19-14-9-13(20)2-1-12(14)11-24-6-4-22-17(26)15(24)10-16(25)21-3-5-23-7-8-28-18(23)27/h1-2,9,15H,3-8,10-11H2,(H,21,25)(H,22,26)
• InChIKey: KMZOMOLLZAYGRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• 别名: 2-[1-(2-chloro-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: 12.645266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29544637
• LogD (pH = 7.4): 0.41972238
• Log P: 0.42157185
• 摩尔折射率: 99.6495 cm^3
• 极化性: 38.553116 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: 2.09
• LOG S: -1.01
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7