[2-(diethylamino)ethyl]({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})ethylamine

• ChemBase编号: 387940
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(nc(c(o1)C)CN(CCN(CC)CC)CC)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(CCN(CC)CC)CC
• InChI: InChI=1S/C21H33N3O2/c1-6-23(7-2)14-15-24(8-3)16-19-17(5)26-21(22-19)18-12-10-11-13-20(18)25-9-4/h10-13H,6-9,14-16H2,1-5H3
• InChIKey: FULQFESFUNVISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)ethyl]({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})ethylamine
• IUPAC传统名: [2-(diethylamino)ethyl]({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})ethylamine
• 别名: N-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N',N'-triethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.006804486
• LogD (pH = 7.4): 1.2042267
• Log P: 3.4505424
• 摩尔折射率: 118.5159 cm^3
• 极化性: 42.355045 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -2.27
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5