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

• ChemBase编号: 601668
• 分子式: C16H13N7O2S
• 平均质量: 367.38512
• 单一同位素质量: 367.08514369
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C16H13N7O2S/c24-16(12-6-2-1-5-11(12)15-19-22-23-20-15)17-9-13-18-14(25-21-13)8-10-4-3-7-26-10/h1-7H,8-9H2,(H,17,24)(H,19,20,22,23)
• InChIKey: KDYAFUGGSLXVNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.134045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1216795
• LogD (pH = 7.4): 0.74471927
• Log P: 2.2876477
• 摩尔折射率: 108.1872 cm^3
• 极化性: 35.16016 Å^3
• 极化表面积: 122.48 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: 7
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.63
• 极化表面积: 122.48 Å^2
• 可自由旋转的化学键: 6