N-(2-oxopyrrolidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 715800
• 分子式: C15H12F3N3O2S
• 平均质量: 355.3348896
• 单一同位素质量: 355.0602323
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NC1C(=O)NCC1
• Canonical SMILES: O=C1NCCC1NC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H12F3N3O2S/c16-15(17,18)9-3-1-8(2-4-9)14-21-11(7-24-14)13(23)20-10-5-6-19-12(10)22/h1-4,7,10H,5-6H2,(H,19,22)(H,20,23)
• InChIKey: PXTSJAMWLZNQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxopyrrolidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-oxopyrrolidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-(2-oxo-3-pyrrolidinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Log P: 1.9899318
• 摩尔折射率: 91.39 cm^3
• 极化性: 30.341454 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.372886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9899315
• LogD (pH = 7.4): 1.9899315

Provided by Chembridge

• Log P: 0.75
• LOG S: -2.43
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2