5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 642026
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)Cc1noc(c1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C24H26FN3O3/c25-19-6-9-22(10-7-19)30-15-14-26-13-12-21-8-11-24(29)28(21)17-20-16-23(31-27-20)18-4-2-1-3-5-18/h1-7,9-10,16,21,26H,8,11-15,17H2
• InChIKey: VUGOBBQDTZVXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-one
• 别名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(5-phenyl-3-isoxazolyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24935472
• LogD (pH = 7.4): 0.8441788
• Log P: 2.9238586
• 摩尔折射率: 115.7293 cm^3
• 极化性: 45.763737 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.0
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 10