2-(2,5-dioxoimidazolidin-1-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide

• ChemBase编号: 520486
• 分子式: C10H13N5O4S
• 平均质量: 299.30632
• 单一同位素质量: 299.06882492
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C10H13N5O4S/c1-20-5-6-13-8(19-14-6)2-11-7(16)4-15-9(17)3-12-10(15)18/h2-5H2,1H3,(H,11,16)(H,12,18)
• InChIKey: OMRAOXHJDKWJRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.953863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3087777
• LogD (pH = 7.4): -1.3088953
• Log P: -1.3087763
• 摩尔折射率: 70.4066 cm^3
• 极化性: 26.413223 Å^3
• 极化表面积: 117.43 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: 6
• 质子供体: 2
• Log P: -1.77
• LOG S: -1.18
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6