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

• ChemBase编号: 712690
• 分子式: C22H25F3N2O3
• 平均质量: 422.4407096
• 单一同位素质量: 422.18172733
• SMILES: N1(Cc2c(OC(F)(F)F)cccc2)C(=O)CCC1CCNCCOc1ccccc1
• Canonical SMILES: O=C1CCC(N1Cc1ccccc1OC(F)(F)F)CCNCCOc1ccccc1
• InChI: InChI=1S/C22H25F3N2O3/c23-22(24,25)30-20-9-5-4-6-17(20)16-27-18(10-11-21(27)28)12-13-26-14-15-29-19-7-2-1-3-8-19/h1-9,18,26H,10-16H2
• InChIKey: QVEVWASEJSGTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-phenoxyethyl)amino]ethyl}-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{2-[(2-phenoxyethyl)amino]ethyl}-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-{2-[(2-phenoxyethyl)amino]ethyl}-1-[2-(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: 40.89675 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: -4.15
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10