N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 524088
• 分子式: C16H14F3N3O2S
• 平均质量: 369.3614696
• 单一同位素质量: 369.07588236
• SMILES: N1(C(=O)CC(NC(=O)c2ncsc2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)c1cscn1
• InChI: InChI=1S/C16H14F3N3O2S/c17-16(18,19)12-4-2-1-3-10(12)6-22-7-11(5-14(22)23)21-15(24)13-8-25-9-20-13/h1-4,8-9,11H,5-7H2,(H,21,24)
• InChIKey: NJUQAPUNIDEWMR-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)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,3-thiazole-4-carboxamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.516478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9381741
• LogD (pH = 7.4): 1.9381745
• Log P: 1.9381746
• 摩尔折射率: 85.5566 cm^3
• 极化性: 31.531197 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.79
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4