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

• ChemBase编号: 656771
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)CCO)c1c(cc(cc1)OC)F
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1F)OC)Cc1ccccc1
• InChI: InChI=1S/C21H23FN2O3/c1-15-20(14-24(10-11-25)13-16-6-4-3-5-7-16)23-21(27-15)18-9-8-17(26-2)12-19(18)22/h3-9,12,25H,10-11,13-14H2,1-2H3
• InChIKey: VWWZZPXLKQDDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[benzyl({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-(benzyl{[2-(2-fluoro-4-methoxyphenyl)-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): 1.4735061
• LogD (pH = 7.4): 2.9667819
• Log P: 3.181739
• 摩尔折射率: 112.6237 cm^3
• 极化性: 39.624054 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: 3.41
• LOG S: -2.99
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7