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

• ChemBase编号: 315069
• 分子式: C25H28FN3O2S
• 平均质量: 453.5721232
• 单一同位素质量: 453.18862637
• SMILES: n1c(csc1CCN1C(=O)CCC1CCNCCOc1ccc(F)cc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C25H28FN3O2S/c26-20-6-9-22(10-7-20)31-17-15-27-14-12-21-8-11-25(30)29(21)16-13-24-28-23(18-32-24)19-4-2-1-3-5-19/h1-7,9-10,18,21,27H,8,11-17H2
• InChIKey: SMDGRXMSTCQHPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7394121
• LogD (pH = 7.4): 1.8329735
• Log P: 3.9126625
• 摩尔折射率: 123.7948 cm^3
• 极化性: 49.390457 Å^3
• 极化表面积: 54.46 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: 4.28
• LOG S: -4.91
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 11