3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(5-fluoro-2-methylphenyl)methyl]propanamide

• ChemBase编号: 338550
• 分子式: C22H24ClFN2O2
• 平均质量: 402.8895632
• 单一同位素质量: 402.15103392
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCc2c(ccc(c2)F)C)CCC1=O
• Canonical SMILES: O=C(NCc1cc(F)ccc1C)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClFN2O2/c1-15-2-7-19(24)12-17(15)14-25-20(27)8-10-22(11-9-21(28)26-22)13-16-3-5-18(23)6-4-16/h2-7,12H,8-11,13-14H2,1H3,(H,25,27)(H,26,28)
• InChIKey: CSZJNQPTMBIAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(5-fluoro-2-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(5-fluoro-2-methylphenyl)methyl]propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(5-fluoro-2-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.298805
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8220925
• LogD (pH = 7.4): 3.822092
• Log P: 3.8220925
• 摩尔折射率: 108.1182 cm^3
• 极化性: 41.48589 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.92
• LOG S: -4.03
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7