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

• ChemBase编号: 464155
• 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)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCOC1=O
• InChI: InChI=1S/C19H23F3N4O4/c20-19(21,22)14-4-2-1-3-13(14)12-26-8-6-24-17(28)15(26)11-16(27)23-5-7-25-9-10-30-18(25)29/h1-4,15H,5-12H2,(H,23,27)(H,24,28)
• InChIKey: HPRDRQHARASFHQ-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-{[2-(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-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.497414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22103597
• LogD (pH = 7.4): 0.5464075
• Log P: 0.5526737
• 摩尔折射率: 100.602 cm^3
• 极化性: 38.091797 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: -1.16
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7