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

• ChemBase编号: 858916
• 分子式: C11H12N4O2S2
• 平均质量: 296.36858
• 单一同位素质量: 296.04016764
• SMILES: c1(NC(=O)CNC(=O)Cc2nc(sc2)C)nccs1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C11H12N4O2S2/c1-7-14-8(6-19-7)4-9(16)13-5-10(17)15-11-12-2-3-18-11/h2-3,6H,4-5H2,1H3,(H,13,16)(H,12,15,17)
• InChIKey: ODMKGEWQTYHAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide
• 别名: N~2~-[(2-methyl-1,3-thiazol-4-yl)acetyl]-N~1~-1,3-thiazol-2-ylglycinamide

理论计算性质

JChem

• Acid pKa: 10.582034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44940114
• LogD (pH = 7.4): 0.45047623
• Log P: 0.45076337
• 摩尔折射率: 72.4052 cm^3
• 极化性: 27.190092 Å^3
• 极化表面积: 83.98 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: 0.2
• LOG S: -2.84
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5