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

• ChemBase编号: 571154
• 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)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: O=C(NC(c1nc2n(c1)ccs2)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C12H13N5O3S/c1-7(8-5-16-2-3-21-12(16)15-8)14-9(18)6-17-10(19)4-13-11(17)20/h2-3,5,7H,4,6H2,1H3,(H,13,20)(H,14,18)
• InChIKey: RPATUTLPGCBTGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.643387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.145628
• LogD (pH = 7.4): -1.137246
• Log P: -1.1371135
• 摩尔折射率: 84.785 cm^3
• 极化性: 27.965395 Å^3
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.65
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 4