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

• ChemBase编号: 851140
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(F)cc2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O4/c1-27-17-7-8-18(19(12-17)28-2)21(26)23-16-11-20(25)24(13-16)10-9-14-3-5-15(22)6-4-14/h3-8,12,16H,9-11,13H2,1-2H3,(H,23,26)
• InChIKey: ZYRMGRHZTRONRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.328513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1317034
• LogD (pH = 7.4): 2.1317036
• Log P: 2.1317036
• 摩尔折射率: 102.6443 cm^3
• 极化性: 39.02781 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: 3.51
• LOG S: -3.9
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5