methyl[2-(4-methylphenoxy)ethyl]{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 374597
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: c1(nc(on1)CN(CCOc1ccc(cc1)C)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C22H27N3O5/c1-15-6-8-16(9-7-15)29-13-12-25(2)14-19-23-22(24-30-19)17-10-11-18(26-3)21(28-5)20(17)27-4/h6-11H,12-14H2,1-5H3
• InChIKey: GOGZUZAJCCZIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methylphenoxy)ethyl]{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(4-methylphenoxy)ethyl]{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-2-(4-methylphenoxy)-N-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2292752
• LogD (pH = 7.4): 3.6066747
• Log P: 3.7575407
• 摩尔折射率: 124.9379 cm^3
• 极化性: 44.209496 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.96
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 7