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

• ChemBase编号: 372243
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(CCNCCOc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C23H29FN2O3/c1-28-21-7-2-18(3-8-21)13-16-26-20(6-11-23(26)27)12-14-25-15-17-29-22-9-4-19(24)5-10-22/h2-5,7-10,20,25H,6,11-17H2,1H3
• InChIKey: AOLODCYRTGDZPO-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-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• 别名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13160944
• LogD (pH = 7.4): 0.9619162
• Log P: 3.0416048
• 摩尔折射率: 111.014 cm^3
• 极化性: 43.192383 Å^3
• 极化表面积: 50.8 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: 4.04
• LOG S: -3.32
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10