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

• ChemBase编号: 367693
• 分子式: C17H15N7O2S
• 平均质量: 381.4117
• 单一同位素质量: 381.10079376
• SMILES: n1(nnnc1C)c1cc(C(=O)NCc2nc(no2)Cc2sccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H15N7O2S/c1-11-20-22-23-24(11)13-5-2-4-12(8-13)17(25)18-10-16-19-15(21-26-16)9-14-6-3-7-27-14/h2-8H,9-10H2,1H3,(H,18,25)
• InChIKey: NSSNIOATEFHRDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.585131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1314707
• LogD (pH = 7.4): 2.131471
• Log P: 2.131471
• 摩尔折射率: 102.2006 cm^3
• 极化性: 36.90184 Å^3
• 极化表面积: 111.62 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: 1
• Log P: 1.19
• LOG S: -3.0
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 6