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

• ChemBase编号: 380139
• 分子式: C26H28FN3O3S
• 平均质量: 481.5822232
• 单一同位素质量: 481.18354099
• SMILES: n1c(csc1CCNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCCc2scc(n2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C26H28FN3O3S/c1-33-22-15-18(7-8-20(22)27)16-26(13-10-24(32)30-26)12-9-23(31)28-14-11-25-29-21(17-34-25)19-5-3-2-4-6-19/h2-8,15,17H,9-14,16H2,1H3,(H,28,31)(H,30,32)
• InChIKey: IXXVSWKPTXHYKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5489666
• LogD (pH = 7.4): 3.549002
• Log P: 3.549003
• 摩尔折射率: 128.7344 cm^3
• 极化性: 50.923542 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.98
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9