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

• ChemBase编号: 842716
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(nc(on1)CN(Cc1ccc(cc1)C)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C21H25N3O4/c1-14-6-8-15(9-7-14)12-24(2)13-18-22-21(23-28-18)16-10-11-17(25-3)20(27-5)19(16)26-4/h6-11H,12-13H2,1-5H3
• InChIKey: NOZOVLMIQMPJBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.294235
• LogD (pH = 7.4): 3.713925
• Log P: 3.8847382
• 摩尔折射率: 118.9983 cm^3
• 极化性: 41.680714 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.76
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5