N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 681458
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1c(onc1C)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C13H18N4O2S/c1-5-14-13-16-8(3)11(20-13)12(18)15-6-10-7(2)17-19-9(10)4/h5-6H2,1-4H3,(H,14,16)(H,15,18)
• InChIKey: JDIUGUPEFBEGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.032654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9037178
• LogD (pH = 7.4): 0.9039476
• Log P: 0.90395063
• 摩尔折射率: 79.8286 cm^3
• 极化性: 28.573845 Å^3
• 极化表面积: 80.05 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: 1.08
• LOG S: -2.27
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5