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

• ChemBase编号: 321536
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1sc(nc1C)CCC)C)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)CC1N(C)C(=O)N(C1=O)C)C
• InChI: InChI=1S/C15H22N4O3S/c1-5-6-13-17-9(2)11(23-13)8-16-12(20)7-10-14(21)19(4)15(22)18(10)3/h10H,5-8H2,1-4H3,(H,16,20)
• InChIKey: DYCNXORIWLKYDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.16091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25486472
• LogD (pH = 7.4): 0.256047
• Log P: 0.25606218
• 摩尔折射率: 85.9529 cm^3
• 极化性: 33.051598 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.39
• LOG S: -2.65
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6