3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide

• ChemBase编号: 520765
• 分子式: C21H23F3N2O4
• 平均质量: 424.4135296
• 单一同位素质量: 424.16099189
• SMILES: C(C(F)(F)F)(c1occc1)NC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NC(C(F)(F)F)c2ccco2)CCC(=O)N1
• InChI: InChI=1S/C21H23F3N2O4/c1-29-15-6-4-14(5-7-15)13-20(11-9-18(28)26-20)10-8-17(27)25-19(21(22,23)24)16-3-2-12-30-16/h2-7,12,19H,8-11,13H2,1H3,(H,25,27)(H,26,28)
• InChIKey: YYIYIEVPHZLKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• 别名: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.999737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4792414
• LogD (pH = 7.4): 2.4698255
• Log P: 2.4793632
• 摩尔折射率: 102.0302 cm^3
• 极化性: 38.759113 Å^3
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.12
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 7