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

• ChemBase编号: 342974
• 分子式: C25H26FN3O3S
• 平均质量: 467.5556432
• 单一同位素质量: 467.16789093
• SMILES: n1c(csc1CNC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCc2scc(n2)c2ccccc2)CCC(=O)N1)F
• InChI: InChI=1S/C25H26FN3O3S/c1-32-19-7-8-20(26)18(13-19)14-25(12-10-23(31)29-25)11-9-22(30)27-15-24-28-21(16-33-24)17-5-3-2-4-6-17/h2-8,13,16H,9-12,14-15H2,1H3,(H,27,30)(H,29,31)
• InChIKey: AOPYNJQYRIZADP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.854289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3119717
• LogD (pH = 7.4): 3.3119886
• Log P: 3.3119903
• 摩尔折射率: 124.035 cm^3
• 极化性: 49.085003 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.25
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8