2-ethyl-4-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 407808
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C16H16N4O2S/c1-3-14-19-10(2)15(23-14)16(21)18-9-12-7-13(20-22-12)11-5-4-6-17-8-11/h4-8H,3,9H2,1-2H3,(H,18,21)
• InChIKey: VHTPQEHGXVKYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.592251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6021003
• LogD (pH = 7.4): 1.6179806
• Log P: 1.618188
• 摩尔折射率: 87.2241 cm^3
• 极化性: 33.80513 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.19
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5