2-(5-acetylthiophen-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 654517
• 分子式: C16H19N3O2S2
• 平均质量: 349.47096
• 单一同位素质量: 349.09186886
• SMILES: c1(nc(cs1)CNC(=O)Cc1cc(sc1)C(=O)C)N1CCCC1
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H19N3O2S2/c1-11(20)14-6-12(9-22-14)7-15(21)17-8-13-10-23-16(18-13)19-4-2-3-5-19/h6,9-10H,2-5,7-8H2,1H3,(H,17,21)
• InChIKey: YKTKNKFHLNOOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.549846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.160707
• LogD (pH = 7.4): 2.1610806
• Log P: 2.1610856
• 摩尔折射率: 92.1189 cm^3
• 极化性: 34.67095 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.99
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6