3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-methoxyphenyl)ethyl]propanamide

• ChemBase编号: 381805
• 分子式: C24H29FN2O4
• 平均质量: 428.4964632
• 单一同位素质量: 428.21113564
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCCc2ccc(cc2)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C24H29FN2O4/c1-30-19-6-3-17(4-7-19)11-14-26-22(28)9-12-24(13-10-23(29)27-24)16-18-5-8-20(31-2)15-21(18)25/h3-8,15H,9-14,16H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: IMKPHGGMCUGXDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-methoxyphenyl)ethyl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.473921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6779451
• LogD (pH = 7.4): 2.677945
• Log P: 2.6779451
• 摩尔折射率: 115.9536 cm^3
• 极化性: 44.738064 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.18
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8