3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]propanamide

• ChemBase编号: 583319
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C12H16N4O3S/c1-2-7-6-20-10(14-7)5-13-9(17)4-3-8-11(18)16-12(19)15-8/h6,8H,2-5H2,1H3,(H,13,17)(H2,15,16,18,19)
• InChIKey: LTJKELAIRZESFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.630415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5296921
• LogD (pH = 7.4): -0.5320549
• Log P: -0.5295351
• 摩尔折射率: 71.4157 cm^3
• 极化性: 27.66164 Å^3
• 极化表面积: 100.19 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: 3
• Log P: -0.39
• LOG S: -2.34
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 6