2,5-dimethyl-N-[1-(thiophen-3-yl)propan-2-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 632763
• 分子式: C13H16N2OS2
• 平均质量: 280.40894
• 单一同位素质量: 280.07040514
• SMILES: c1(nc(sc1C)C)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1nc(sc1C)C)Cc1cscc1
• InChI: InChI=1S/C13H16N2OS2/c1-8(6-11-4-5-17-7-11)14-13(16)12-9(2)18-10(3)15-12/h4-5,7-8H,6H2,1-3H3,(H,14,16)
• InChIKey: OPZLHYVTRWIFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[1-(thiophen-3-yl)propan-2-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[1-(thiophen-3-yl)propan-2-yl]-1,3-thiazole-4-carboxamide
• 别名: 2,5-dimethyl-N-[1-methyl-2-(3-thienyl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.28036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0712674
• LogD (pH = 7.4): 3.071282
• Log P: 3.0712821
• 摩尔折射率: 75.2587 cm^3
• 极化性: 28.278679 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.16
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4