2-[benzyl({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 345572
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)CCO)c1c(OCC)cccc1
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccccc1OCC)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-3-26-21-12-8-7-11-19(21)22-23-20(17(2)27-22)16-24(13-14-25)15-18-9-5-4-6-10-18/h4-12,25H,3,13-16H2,1-2H3
• InChIKey: ZRGMWNFBPQHFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[benzyl({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-(benzyl{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.591865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6844596
• LogD (pH = 7.4): 3.1796098
• Log P: 3.3958452
• 摩尔折射率: 117.1559 cm^3
• 极化性: 41.82175 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.23
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7