2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 317491
• 分子式: C10H13N5O3S2
• 平均质量: 315.37192
• 单一同位素质量: 315.0459813
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C10H13N5O3S2/c1-5-14-15-10(20-5)19-3-2-11-7(16)4-6-8(17)13-9(18)12-6/h6H,2-4H2,1H3,(H,11,16)(H2,12,13,17,18)
• InChIKey: GHPWCTDMNRYBLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.594199
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3539582
• LogD (pH = 7.4): -1.3566579
• Log P: -1.3539213
• 摩尔折射率: 74.5906 cm^3
• 极化性: 28.134016 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: -1.11
• LOG S: -1.86
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 6