N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 709921
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)c1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C17H14N6O2S/c24-17(12-3-1-4-13(7-12)23-10-19-20-11-23)18-9-15-21-16(25-22-15)8-14-5-2-6-26-14/h1-7,10-11H,8-9H2,(H,18,24)
• InChIKey: DHCDFEVMDXORRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.779151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5180318
• LogD (pH = 7.4): 1.5181658
• Log P: 1.5181676
• 摩尔折射率: 108.9896 cm^3
• 极化性: 35.98278 Å^3
• 极化表面积: 98.73 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: 1.12
• LOG S: -2.83
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6