2-ethyl-4-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 679404
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1onc(n1)Cc1cccs1)C
• InChI: InChI=1S/C15H16N4O3S/c1-3-12-17-9(2)14(21-12)15(20)16-8-13-18-11(19-22-13)7-10-5-4-6-23-10/h4-6H,3,7-8H2,1-2H3,(H,16,20)
• InChIKey: GIBPVQSIFQRDLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.516321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8618062
• LogD (pH = 7.4): 1.8618065
• Log P: 1.8618069
• 摩尔折射率: 85.071 cm^3
• 极化性: 31.230972 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.12
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6