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

• ChemBase编号: 461524
• 分子式: C10H13N5O3S2
• 平均质量: 315.37192
• 单一同位素质量: 315.0459813
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCSc1sc(nn1)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C10H13N5O3S2/c1-6-13-14-10(20-6)19-3-2-11-7(16)5-15-8(17)4-12-9(15)18/h2-5H2,1H3,(H,11,16)(H,12,18)
• InChIKey: BHELLBUAOVQFPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.314019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5792173
• LogD (pH = 7.4): -1.5792665
• Log P: -1.5792142
• 摩尔折射率: 75.0426 cm^3
• 极化性: 28.134016 Å^3
• 极化表面积: 104.29 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: 2
• Log P: -0.93
• LOG S: -2.02
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6