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

• ChemBase编号: 547188
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C13H18N4O3S/c1-7-8(2)21-11(15-7)5-6-14-10(18)4-3-9-12(19)17-13(20)16-9/h9H,3-6H2,1-2H3,(H,14,18)(H2,16,17,19,20)
• InChIKey: JSYZOOSRZDGUMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.633748
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.34839842
• LogD (pH = 7.4): -0.3497112
• Log P: -0.3471974
• 摩尔折射率: 76.5445 cm^3
• 极化性: 29.406729 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: -0.29
• LOG S: -2.53
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 6