2-oxo-1-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 794925
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: C1(=O)N(CCC1C(=O)NCCc1nccs1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCc1nccs1
• InChI: InChI=1S/C16H17N3O2S/c20-15(18-8-6-14-17-9-11-22-14)13-7-10-19(16(13)21)12-4-2-1-3-5-12/h1-5,9,11,13H,6-8,10H2,(H,18,20)
• InChIKey: PZSFGRWRDJTIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 2-oxo-1-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 2-oxo-1-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.122161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1464983
• LogD (pH = 7.4): 1.1468769
• Log P: 1.1468827
• 摩尔折射率: 83.7902 cm^3
• 极化性: 32.29147 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: 1.18
• LOG S: -2.51
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5