2,4,6-trimethyl-5-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}pyrimidine

• ChemBase编号: 495412
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(onc1CCc1ccccc1)COc1c(nc(nc1C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)C)OCc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-12-18(13(2)20-14(3)19-12)23-11-17-21-16(22-24-17)10-9-15-7-5-4-6-8-15/h4-8H,9-11H2,1-3H3
• InChIKey: YLFCIEPIZZVPGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1980848
• LogD (pH = 7.4): 3.2158298
• Log P: 3.2160609
• 摩尔折射率: 91.4959 cm^3
• 极化性: 34.185196 Å^3
• 极化表面积: 73.93 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: 2.77
• LOG S: -3.93
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 6