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

• ChemBase编号: 761446
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: c1(nc(on1)CN(C(c1c(OC)cccc1)C)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)ccc(c1OC)c1noc(n1)CN(C(c1ccccc1OC)C)C
• InChI: InChI=1S/C22H27N3O5/c1-14(15-9-7-8-10-17(15)26-3)25(2)13-19-23-22(24-30-19)16-11-12-18(27-4)21(29-6)20(16)28-5/h7-12,14H,13H2,1-6H3
• InChIKey: RVAUWSVISNUKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methoxyphenyl)ethyl](methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [1-(2-methoxyphenyl)ethyl](methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(2-methoxyphenyl)-N-methyl-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): 2.4538715
• LogD (pH = 7.4): 3.533436
• Log P: 3.5993416
• 摩尔折射率: 124.8391 cm^3
• 极化性: 44.281494 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.66
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 5