N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,6-dimethoxybenzamide

• ChemBase编号: 550124
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: C(=O)(c1c(OC)cccc1OC)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1C(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F)OC
• InChI: InChI=1S/C21H23FN2O4/c1-27-17-4-3-5-18(28-2)20(17)21(26)23-16-12-19(25)24(13-16)11-10-14-6-8-15(22)9-7-14/h3-9,16H,10-13H2,1-2H3,(H,23,26)
• InChIKey: ZTEWGLQHCREAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,6-dimethoxybenzamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,6-dimethoxybenzamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,6-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.474881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1317036
• LogD (pH = 7.4): 2.1317034
• Log P: 2.1317036
• 摩尔折射率: 102.6443 cm^3
• 极化性: 39.030376 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.59
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7