[(3,4-dimethoxyphenyl)methyl]({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 827297
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(c(cc1)OC)OC)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN(Cc1ccc(c(c1)OC)OC)C)C
• InChI: InChI=1S/C23H28N2O4/c1-6-28-20-10-8-7-9-18(20)23-24-19(16(2)29-23)15-25(3)14-17-11-12-21(26-4)22(13-17)27-5/h7-13H,6,14-15H2,1-5H3
• InChIKey: SGRRDUIEYHTPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl]({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl]({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (3,4-dimethoxybenzyl){[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.212694
• LogD (pH = 7.4): 3.610077
• Log P: 3.7706046
• 摩尔折射率: 123.79 cm^3
• 极化性: 44.387867 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.39
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5