3-({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol

• ChemBase编号: 597015
• 分子式: C16H21FN2O4
• 平均质量: 324.3473432
• 单一同位素质量: 324.14853538
• SMILES: c1(nc(c(o1)C)CN(CC(O)CO)C)c1c(ccc(c1)OC)F
• Canonical SMILES: OCC(CN(Cc1nc(oc1C)c1cc(OC)ccc1F)C)O
• InChI: InChI=1S/C16H21FN2O4/c1-10-15(8-19(2)7-11(21)9-20)18-16(23-10)13-6-12(22-3)4-5-14(13)17/h4-6,11,20-21H,7-9H2,1-3H3
• InChIKey: UFNQSQGGVRWULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC传统名: 3-({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• 别名: 3-[{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]propane-1,2-diol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.997458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7747724
• LogD (pH = 7.4): 0.6518268
• Log P: 0.8269311
• 摩尔折射率: 93.9736 cm^3
• 极化性: 32.556877 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.44
• LOG S: -1.79
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7