2,4-difluoro-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methoxybenzamide

• ChemBase编号: 673755
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(F)cc2)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H19F3N2O3/c1-28-19-16(22)7-6-15(18(19)23)20(27)24-14-10-17(26)25(11-14)9-8-12-2-4-13(21)5-3-12/h2-7,14H,8-11H2,1H3,(H,24,27)
• InChIKey: GSXNTZXLOZUMPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methoxybenzamide
• IUPAC传统名: 2,4-difluoro-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methoxybenzamide
• 别名: 2,4-difluoro-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 12.9056425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5747786
• LogD (pH = 7.4): 2.5747776
• Log P: 2.5747788
• 摩尔折射率: 96.6139 cm^3
• 极化性: 35.991913 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.99
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6