N-[(2,6-difluorophenyl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 384552
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: c1(CNC(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)c(F)cccc1F
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCc2c(F)cccc2F)CCC(=O)N1
• InChI: InChI=1S/C22H23F3N2O3/c1-30-15-6-5-14(19(25)11-15)12-22(10-8-21(29)27-22)9-7-20(28)26-13-16-17(23)3-2-4-18(16)24/h2-6,11H,7-10,12-13H2,1H3,(H,26,28)(H,27,29)
• InChIKey: OSGWBGUIYYUBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluorophenyl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[(2,6-difluorophenyl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-(2,6-difluorobenzyl)-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.302133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.832359
• LogD (pH = 7.4): 2.8323543
• Log P: 2.832359
• 摩尔折射率: 105.1682 cm^3
• 极化性: 39.83022 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -3.3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7