2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}acetamide

• ChemBase编号: 714101
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C15H15N5O3S/c21-12(6-11-13(22)20-15(23)19-11)17-5-3-10-8-24-14(18-10)9-2-1-4-16-7-9/h1-2,4,7-8,11H,3,5-6H2,(H,17,21)(H2,19,20,22,23)
• InChIKey: MIYGHHDBNCYQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.626535
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6097784
• LogD (pH = 7.4): -0.60038155
• Log P: -0.59768635
• 摩尔折射率: 95.2372 cm^3
• 极化性: 33.37438 Å^3
• 极化表面积: 113.08 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: 5
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.63
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 6