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

• ChemBase编号: 386325
• 分子式: C23H26F2N2O3
• 平均质量: 416.4609464
• 单一同位素质量: 416.19114914
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCCc2c(F)cccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCc2ccccc2F)CCC(=O)N1
• InChI: InChI=1S/C23H26F2N2O3/c1-30-18-7-6-17(20(25)14-18)15-23(12-9-22(29)27-23)11-8-21(28)26-13-10-16-4-2-3-5-19(16)24/h2-7,14H,8-13,15H2,1H3,(H,26,28)(H,27,29)
• InChIKey: UMLHYWYLKANAHD-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-fluorophenyl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(2-fluorophenyl)ethyl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(2-fluorophenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.146171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9783182
• LogD (pH = 7.4): 2.9783177
• Log P: 2.9783185
• 摩尔折射率: 109.7068 cm^3
• 极化性: 41.911358 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.53
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8