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

• ChemBase编号: 335128
• 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)NCCc2c(OC)cccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCc2ccccc2OC)CCC(=O)N1
• InChI: InChI=1S/C24H29FN2O4/c1-30-19-8-7-18(20(25)15-19)16-24(13-10-23(29)27-24)12-9-22(28)26-14-11-17-5-3-4-6-21(17)31-2/h3-8,15H,9-14,16H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: LEIYUOGBRYHKCB-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-(2-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(2-methoxyphenyl)ethyl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(2-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.339067
• 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: 44.738213 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: -3.33
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8