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

• ChemBase编号: 711713
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)Cc1sccc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1cccs1
• InChI: InChI=1S/C19H23FN2O2S/c20-15-3-6-17(7-4-15)24-12-11-21-10-9-16-5-8-19(23)22(16)14-18-2-1-13-25-18/h1-4,6-7,13,16,21H,5,8-12,14H2
• InChIKey: FURDGGMEALVQRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34971663
• LogD (pH = 7.4): 0.7438162
• Log P: 2.823496
• 摩尔折射率: 96.6857 cm^3
• 极化性: 37.50719 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: 3.13
• LOG S: -2.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9