2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase编号: 618478
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12=NCCn1c(CC(=O)NCCCn1c(=O)cccc1)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NCCCn1ccccc1=O
• InChI: InChI=1S/C15H18N4O2S/c20-13(10-12-11-22-15-17-6-9-19(12)15)16-5-3-8-18-7-2-1-4-14(18)21/h1-2,4,7,11H,3,5-6,8-10H2,(H,16,20)
• InChIKey: FTFVEAFVXPOCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[3-(2-oxopyridin-1-yl)propyl]acetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-[3-(2-oxopyridin-1(2H)-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.516463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1365944
• LogD (pH = 7.4): -0.52191633
• Log P: -0.5040682
• 摩尔折射率: 89.6228 cm^3
• 极化性: 32.840996 Å^3
• 极化表面积: 65.01 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: -0.86
• LOG S: -2.1
• 极化表面积: 66.7 Å^2
• 可自由旋转的化学键: 6