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

• ChemBase编号: 735505
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(C(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C18H26N2O3/c1-12(2)20(8-9-21)11-16-14(4)23-18(19-16)15-6-7-17(22-5)13(3)10-15/h6-7,10,12,21H,8-9,11H2,1-5H3
• InChIKey: UWWFYISQLPHATI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28480837
• LogD (pH = 7.4): 2.024433
• Log P: 2.6013684
• 摩尔折射率: 102.0033 cm^3
• 极化性: 35.819187 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.24
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5