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

• ChemBase编号: 318251
• 分子式: C13H12N4O2S2
• 平均质量: 320.38998
• 单一同位素质量: 320.04016764
• SMILES: c1(nc(sc1)C)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C13H12N4O2S2/c1-8-15-10(7-21-8)13(18)14-6-12-16-11(17-19-12)5-9-3-2-4-20-9/h2-4,7H,5-6H2,1H3,(H,14,18)
• InChIKey: TXUDCDSAZUADID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1076264
• LogD (pH = 7.4): 2.1076293
• Log P: 2.1076293
• 摩尔折射率: 80.1021 cm^3
• 极化性: 29.438843 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: 0.89
• LOG S: -2.3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5