2-(methoxymethyl)-5-methyl-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 629487
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1(c(nc2c1ccc(c2)C)COC)Cc1nc(no1)c1sccc1
• Canonical SMILES: COCc1nc2c(n1Cc1onc(n1)c1cccs1)ccc(c2)C
• InChI: InChI=1S/C17H16N4O2S/c1-11-5-6-13-12(8-11)18-15(10-22-2)21(13)9-16-19-17(20-23-16)14-4-3-7-24-14/h3-8H,9-10H2,1-2H3
• InChIKey: JRCZEWLEVHJLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-methyl-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-(methoxymethyl)-5-methyl-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzodiazole
• 别名: 2-(methoxymethyl)-5-methyl-1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6143117
• LogD (pH = 7.4): 3.719608
• Log P: 3.721145
• 摩尔折射率: 102.6572 cm^3
• 极化性: 36.1956 Å^3
• 极化表面积: 65.97 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: 0
• Log P: 4.27
• LOG S: -5.33
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5