5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]pyrrolidin-2-one

• ChemBase编号: 766013
• 分子式: C24H31FN2O5
• 平均质量: 446.5117432
• 单一同位素质量: 446.22170032
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CN1C(CCNCCOc2ccc(cc2)F)CCC1=O)O
• InChI: InChI=1S/C24H31FN2O5/c1-30-22-3-2-4-23(15-22)32-17-20(28)16-27-19(7-10-24(27)29)11-12-26-13-14-31-21-8-5-18(25)6-9-21/h2-6,8-9,15,19-20,26,28H,7,10-14,16-17H2,1H3
• InChIKey: UOJSKHSLEPVZDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]pyrrolidin-2-one
• 别名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.059513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.131029
• LogD (pH = 7.4): -0.03750291
• Log P: 2.042185
• 摩尔折射率: 118.1611 cm^3
• 极化性: 46.367676 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.42
• LOG S: -2.79
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 12