N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 345874
• 分子式: C19H23F3N4O4
• 平均质量: 428.4055296
• 单一同位素质量: 428.1671399
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCN1CCOC1=O
• InChI: InChI=1S/C19H23F3N4O4/c20-19(21,22)14-3-1-2-13(10-14)12-26-7-5-24-17(28)15(26)11-16(27)23-4-6-25-8-9-30-18(25)29/h1-3,10,15H,4-9,11-12H2,(H,23,27)(H,24,28)
• InChIKey: GFFSTXBZMLWVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.497391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30175635
• LogD (pH = 7.4): 0.54838747
• Log P: 0.5526737
• 摩尔折射率: 100.602 cm^3
• 极化性: 38.09179 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -1.9
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7