2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{[2-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 314646
• 分子式: C19H20F3N3O4
• 平均质量: 411.3750096
• 单一同位素质量: 411.1405908
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(OC(F)(F)F)cccc1)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C19H20F3N3O4/c20-19(21,22)29-16-4-2-1-3-14(16)10-24-17(26)9-15-18(27)23-6-7-25(15)11-13-5-8-28-12-13/h1-5,8,12,15H,6-7,9-11H2,(H,23,27)(H,24,26)
• InChIKey: XXMHIXFLZUFWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{[2-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{[2-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[2-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.639477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7210703
• LogD (pH = 7.4): 2.2632868
• Log P: 2.2773504
• 摩尔折射率: 92.8797 cm^3
• 极化性: 36.658546 Å^3
• 极化表面积: 83.81 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: 3.02
• LOG S: -1.9
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7