5-[({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-2-methoxyphenol

• ChemBase编号: 619816
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(c(cc1)OC)O)C)c1c(c(F)ccc1)F
• Canonical SMILES: COc1ccc(cc1O)CN(Cc1nc(oc1C)c1cccc(c1F)F)C
• InChI: InChI=1S/C20H20F2N2O3/c1-12-16(23-20(27-12)14-5-4-6-15(21)19(14)22)11-24(2)10-13-7-8-18(26-3)17(25)9-13/h4-9,25H,10-11H2,1-3H3
• InChIKey: MUZKOZIQECPKLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.7109778
• 摩尔折射率: 108.5287 cm^3
• 极化性: 37.472485 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.852264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4382432
• LogD (pH = 7.4): 3.62137

Provided by Chembridge

• Log P: 3.21
• LOG S: -3.66
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1