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

• ChemBase编号: 673616
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(CCO)C
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C18H20N2O2/c1-13-17(12-20(2)9-10-21)19-18(22-13)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,21H,9-10,12H2,1-2H3
• InChIKey: DEAVDMFXIXGWLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.673365
• LogD (pH = 7.4): 2.2124414
• Log P: 2.4617121
• 摩尔折射率: 97.7817 cm^3
• 极化性: 35.41339 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.39
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5