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

• ChemBase编号: 709663
• 分子式: C11H14N4O3S2
• 平均质量: 314.38386
• 单一同位素质量: 314.05073233
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C11H14N4O3S2/c1-19-6-9-14-7(5-20-9)2-12-8(16)4-15-10(17)3-13-11(15)18/h5H,2-4,6H2,1H3,(H,12,16)(H,13,18)
• InChIKey: WFBMKJNKNJZYMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.251183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1305012
• LogD (pH = 7.4): -1.1305115
• Log P: -1.1304505
• 摩尔折射率: 74.966 cm^3
• 极化性: 28.98171 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: -1.0
• LOG S: -1.95
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6