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

• ChemBase编号: 367003
• 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)CC(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C12H16N4O3S/c1-6-7(2)20-10(14-6)3-4-13-9(17)5-8-11(18)16-12(19)15-8/h8H,3-5H2,1-2H3,(H,13,17)(H2,15,16,18,19)
• InChIKey: JWJBEARJDBOKET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.6358586
• 摩尔折射率: 71.7895 cm^3
• 极化性: 27.58706 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.619494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.63706064
• LogD (pH = 7.4): -0.63845557

Provided by Chembridge

• Log P: -0.47
• LOG S: -2.27
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3