5-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}-2,4,6-trimethylpyrimidine

• ChemBase编号: 706664
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1c(noc1COc1c(nc(nc1C)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)COc1c(C)nc(nc1C)C
• InChI: InChI=1S/C17H18N4O3/c1-10-16(11(2)19-12(3)18-10)23-9-15-20-17(21-24-15)13-5-7-14(22-4)8-6-13/h5-8H,9H2,1-4H3
• InChIKey: OZSHMQGCQUKRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}-2,4,6-trimethylpyrimidine
• IUPAC传统名: 5-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}-2,4,6-trimethylpyrimidine
• 别名: 5-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}-2,4,6-trimethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6189837
• LogD (pH = 7.4): 2.6367288
• Log P: 2.6369598
• 摩尔折射率: 99.4229 cm^3
• 极化性: 33.86495 Å^3
• 极化表面积: 83.16 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: 7
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.36
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 5