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

• ChemBase编号: 675803
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc(sc1)c1cc(ccc1)C
• Canonical SMILES: O=C(NCc1csc(n1)c1cccc(c1)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H18N4O3S/c1-10-3-2-4-11(7-10)16-19-12(9-25-16)8-18-14(22)6-5-13-15(23)21-17(24)20-13/h2-4,7,9,13H,5-6,8H2,1H3,(H,18,22)(H2,20,21,23,24)
• InChIKey: DFPZQJHNPUUUMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.63559
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1849154
• LogD (pH = 7.4): 1.182566
• Log P: 1.185056
• 摩尔折射率: 102.4909 cm^3
• 极化性: 35.980804 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: 0.87
• LOG S: -2.56
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 6