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

• ChemBase编号: 399587
• 分子式: C24H26FN3O3S2
• 平均质量: 487.6099432
• 单一同位素质量: 487.13996193
• SMILES: n1c(scc1CN(C(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)C)c1sccc1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N(Cc2csc(n2)c2cccs2)C)CCC(=O)N1
• InChI: InChI=1S/C24H26FN3O3S2/c1-28(14-17-15-33-23(26-17)20-4-3-11-32-20)22(30)8-10-24(9-7-21(29)27-24)13-16-5-6-18(31-2)12-19(16)25/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,27,29)
• InChIKey: AXKMDRBDDZLPOA-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-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.362306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.312788
• LogD (pH = 7.4): 3.3128135
• Log P: 3.3128142
• 摩尔折射率: 136.3098 cm^3
• 极化性: 48.988274 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 3.27
• LOG S: -3.88
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8