2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 839746
• 分子式: C11H15N5O3S
• 平均质量: 297.3335
• 单一同位素质量: 297.08956037
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCSc1nccn1C
• InChI: InChI=1S/C11H15N5O3S/c1-16-4-2-13-11(16)20-5-3-12-8(17)6-7-9(18)15-10(19)14-7/h2,4,7H,3,5-6H2,1H3,(H,12,17)(H2,14,15,18,19)
• InChIKey: IESHMLHVEHKNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• 摩尔折射率: 72.6702 cm^3
• 极化性: 27.911871 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.620049
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3244998
• LogD (pH = 7.4): -1.1522924
• Log P: -1.146826

Provided by Chembridge

• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: -1.42
• LOG S: -1.47