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

• ChemBase编号: 729142
• 分子式: C13H12N4O3S
• 平均质量: 304.32438
• 单一同位素质量: 304.06301126
• SMILES: c1(onc(c1)C)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: Cc1noc(c1)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C13H12N4O3S/c1-8-5-10(19-16-8)13(18)14-7-12-15-11(17-20-12)6-9-3-2-4-21-9/h2-5H,6-7H2,1H3,(H,14,18)
• InChIKey: AQVNCKQAOWRFFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.087239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4678978
• LogD (pH = 7.4): 1.4678185
• Log P: 1.4679
• 摩尔折射率: 76.736 cm^3
• 极化性: 27.665592 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.84
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5