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

• ChemBase编号: 597512
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nc(sc1)c1cc(ccc1)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1csc(n1)c1cccc(c1)C
• InChI: InChI=1S/C16H16N4O3S/c1-10-3-2-4-11(5-10)15-19-12(9-24-15)6-17-13(21)8-20-14(22)7-18-16(20)23/h2-5,9H,6-8H2,1H3,(H,17,21)(H,18,23)
• InChIKey: CVJZTSPSYOBKCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.743052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6709925
• LogD (pH = 7.4): 0.67108095
• Log P: 0.6711018
• 摩尔折射率: 98.1879 cm^3
• 极化性: 34.149227 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.53
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5