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

• ChemBase编号: 419794
• 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)NCc1cc(OC(F)(F)F)ccc1)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C19H20F3N3O4/c20-19(21,22)29-15-3-1-2-13(8-15)10-24-17(26)9-16-18(27)23-5-6-25(16)11-14-4-7-28-12-14/h1-4,7-8,12,16H,5-6,9-11H2,(H,23,27)(H,24,26)
• InChIKey: MPPBMGVBKVMUMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.211489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7018323
• LogD (pH = 7.4): 2.2624764
• Log P: 2.2773504
• 摩尔折射率: 92.8797 cm^3
• 极化性: 36.65836 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: -1.87
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7