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

• ChemBase编号: 365416
• 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)Cc1c(cc(cc1)OC)F)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCc2scc(n2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C26H28FN3O3S/c1-33-20-8-7-19(21(27)15-20)16-26(13-10-24(32)30-26)12-9-23(31)28-14-11-25-29-22(17-34-25)18-5-3-2-4-6-18/h2-8,15,17H,9-14,16H2,1H3,(H,28,31)(H,30,32)
• InChIKey: PQKFWAASNVIINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• 别名: 3-[2-(2-fluoro-4-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: 13.272733
• 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: 50.92307 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: 3.39
• LOG S: -4.78
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9