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

• ChemBase编号: 596557
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: N1(Cc2c(c(F)ccc2)F)C(=O)CCC1CCNCCOc1ccccc1
• Canonical SMILES: O=C1CCC(N1Cc1cccc(c1F)F)CCNCCOc1ccccc1
• InChI: InChI=1S/C21H24F2N2O2/c22-19-8-4-5-16(21(19)23)15-25-17(9-10-20(25)26)11-12-24-13-14-27-18-6-2-1-3-7-18/h1-8,17,24H,9-15H2
• InChIKey: OSENHFWOLBHIPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11951184
• LogD (pH = 7.4): 0.9760541
• Log P: 3.0533168
• 摩尔折射率: 100.0122 cm^3
• 极化性: 38.508408 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9