2-({[1-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 317375
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n1(nc(nc1CSc1oc(nn1)C)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CSc1nnc(o1)C)c1ccccc1
• InChI: InChI=1S/C19H17N5O2S/c1-13-21-22-19(26-13)27-12-17-20-18(14-8-4-3-5-9-14)23-24(17)15-10-6-7-11-16(15)25-2/h3-11H,12H2,1-2H3
• InChIKey: HFLOTJQKNNPRFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-({[2-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• 别名: 2-({[1-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}thio)-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5038912
• LogD (pH = 7.4): 3.5038939
• Log P: 3.5038939
• 摩尔折射率: 117.1538 cm^3
• 极化性: 40.708885 Å^3
• 极化表面积: 78.86 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: 0
• Log P: 2.83
• LOG S: -4.38
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6