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

• ChemBase编号: 821414
• 分子式: C18H22F2N4O4
• 平均质量: 396.3884864
• 单一同位素质量: 396.16091164
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)OCC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCCN1CCOC1=O
• InChI: InChI=1S/C18H22F2N4O4/c19-13-2-1-12(9-14(13)20)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: PLSHSDXMHIKSGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.645419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21507512
• LogD (pH = 7.4): -0.042496625
• Log P: -0.03977089
• 摩尔折射率: 95.0611 cm^3
• 极化性: 36.381523 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: 1.45
• LOG S: -1.21
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7