5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-(thiophen-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 646847
• 分子式: C20H25FN2O2S
• 平均质量: 376.4881032
• 单一同位素质量: 376.16207727
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CCc1sccc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CCc1cccs1
• InChI: InChI=1S/C20H25FN2O2S/c21-16-3-6-18(7-4-16)25-14-12-22-11-9-17-5-8-20(24)23(17)13-10-19-2-1-15-26-19/h1-4,6-7,15,17,22H,5,8-14H2
• InChIKey: QKXRCYFTDWJRTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.061056796
• LogD (pH = 7.4): 1.0324689
• Log P: 3.1121573
• 摩尔折射率: 101.5511 cm^3
• 极化性: 39.34321 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.43
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10