5-{2-[(2-phenoxyethyl)amino]ethyl}-1-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 850741
• 分子式: C22H25F3N2O3
• 平均质量: 422.4407096
• 单一同位素质量: 422.18172733
• SMILES: N1(C(=O)CCC1CCNCCOc1ccccc1)Cc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(N1Cc1cccc(c1)OC(F)(F)F)CCNCCOc1ccccc1
• InChI: InChI=1S/C22H25F3N2O3/c23-22(24,25)30-20-8-4-5-17(15-20)16-27-18(9-10-21(27)28)11-12-26-13-14-29-19-6-2-1-3-7-19/h1-8,15,18,26H,9-14,16H2
• InChIKey: GPROJVBZJZJSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-phenoxyethyl)amino]ethyl}-1-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{2-[(2-phenoxyethyl)amino]ethyl}-1-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-{2-[(2-phenoxyethyl)amino]ethyl}-1-[3-(trifluoromethoxy)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0261959
• LogD (pH = 7.4): 2.1217618
• Log P: 4.1990247
• 摩尔折射率: 102.6497 cm^3
• 极化性: 40.89655 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -3.83
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10