5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 679328
• 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)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(CCNCCOc3ccc(cc3)F)CCC2=O)cc(c1OC)OC
• InChI: InChI=1S/C24H31FN2O5/c1-29-21-14-17(15-22(30-2)24(21)31-3)16-27-19(6-9-23(27)28)10-11-26-12-13-32-20-7-4-18(25)5-8-20/h4-5,7-8,14-15,19,26H,6,9-13,16H2,1-3H3
• InChIKey: BVTOQLLDSLOHQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7356118
• LogD (pH = 7.4): 0.35792089
• Log P: 2.437601
• 摩尔折射率: 119.1854 cm^3
• 极化性: 46.42103 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.21
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 9