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

• ChemBase编号: 530936
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)CCO)c1c(C)cccc1
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-16-8-6-7-11-19(16)21-22-20(17(2)25-21)15-23(12-13-24)14-18-9-4-3-5-10-18/h3-11,24H,12-15H2,1-2H3
• InChIKey: LALXITQKQKWMRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9833302
• LogD (pH = 7.4): 3.487561
• Log P: 3.71013
• 摩尔折射率: 110.9853 cm^3
• 极化性: 39.23862 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.12
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7