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

• ChemBase编号: 656592
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(c(c1)C)OC)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-16-13-19(9-10-21(16)26-3)22-23-20(17(2)27-22)15-24(11-12-25)14-18-7-5-4-6-8-18/h4-10,13,25H,11-12,14-15H2,1-3H3
• InChIKey: KQOSAIICRNDEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[benzyl({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-(benzyl{[2-(4-methoxy-3-methylphenyl)-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): 1.8231785
• LogD (pH = 7.4): 3.3288574
• Log P: 3.5524588
• 摩尔折射率: 117.4485 cm^3
• 极化性: 41.737118 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.44
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7