3-(3-methoxyphenyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-oxadiazole

• ChemBase编号: 548203
• 分子式: C15H12N6O2
• 平均质量: 308.29478
• 单一同位素质量: 308.10217365
• SMILES: c12n(ncn1)cc(cn2)Cc1nc(no1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C15H12N6O2/c1-22-12-4-2-3-11(6-12)14-19-13(23-20-14)5-10-7-16-15-17-9-18-21(15)8-10/h2-4,6-9H,5H2,1H3
• InChIKey: KMSAAZBKOSPGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(3-methoxyphenyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-oxadiazole
• 别名: 6-{[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -2.5
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 1.23

JChem

• 摩尔折射率: 105.2579 cm^3
• 极化性: 30.812178 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.300595
• LogD (pH = 7.4): 2.3005962
• Log P: 2.3005962