N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)thiophene-3-carboxamide

• ChemBase编号: 609396
• 分子式: C17H15F3N2O2S
• 平均质量: 368.3734096
• 单一同位素质量: 368.08063339
• SMILES: N1(C(=O)CC(NC(=O)c2cscc2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccsc1)NC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H15F3N2O2S/c18-17(19,20)14-4-2-1-3-11(14)8-22-9-13(7-15(22)23)21-16(24)12-5-6-25-10-12/h1-6,10,13H,7-9H2,(H,21,24)
• InChIKey: LOFRZHYSOXGHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)thiophene-3-carboxamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)thiophene-3-carboxamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.046988
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6739733
• LogD (pH = 7.4): 2.6739733
• Log P: 2.6739733
• 摩尔折射率: 87.826 cm^3
• 极化性: 32.318836 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.29
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4