3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide

• ChemBase编号: 339152
• 分子式: C24H24FN3O2S
• 平均质量: 437.5296632
• 单一同位素质量: 437.15732624
• SMILES: n1c(csc1CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(F)cc1)c1ccccc1
• Canonical SMILES: O=C(NCc1scc(n1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H24FN3O2S/c25-19-8-6-17(7-9-19)14-24(13-11-22(30)28-24)12-10-21(29)26-15-23-27-20(16-31-23)18-4-2-1-3-5-18/h1-9,16H,10-15H2,(H,26,29)(H,28,30)
• InChIKey: FICAKNHSGNLFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
• 别名: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.020356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4696429
• LogD (pH = 7.4): 3.4696603
• Log P: 3.4696615
• 摩尔折射率: 117.5718 cm^3
• 极化性: 46.55766 Å^3
• 极化表面积: 71.09 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: 3.19
• LOG S: -4.45
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8