2-(2,5-dioxoimidazolidin-1-yl)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide

• ChemBase编号: 715772
• 分子式: C12H13N5O3S
• 平均质量: 307.32832
• 单一同位素质量: 307.0739103
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1nc2n(c1)ccs2
• InChI: InChI=1S/C12H13N5O3S/c18-9(7-17-10(19)5-14-11(17)20)13-2-1-8-6-16-3-4-21-12(16)15-8/h3-4,6H,1-2,5,7H2,(H,13,18)(H,14,20)
• InChIKey: WDRDUVBXZCZAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.821181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4880625
• LogD (pH = 7.4): -1.4691285
• Log P: -1.4688649
• 摩尔折射率: 84.9905 cm^3
• 极化性: 27.966812 Å^3
• 极化表面积: 95.81 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: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.6
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 5