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

• ChemBase编号: 535499
• 分子式: C20H20F2N2O2
• 平均质量: 358.3818064
• 单一同位素质量: 358.14928433
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)CCO)c1c(cc(cc1)F)F
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1F)F)Cc1ccccc1
• InChI: InChI=1S/C20H20F2N2O2/c1-14-19(13-24(9-10-25)12-15-5-3-2-4-6-15)23-20(26-14)17-8-7-16(21)11-18(17)22/h2-8,11,25H,9-10,12-13H2,1H3
• InChIKey: VEFIIBIJPBCWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl({[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[benzyl({[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-(benzyl{[2-(2,4-difluorophenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.775478
• LogD (pH = 7.4): 3.2678008
• Log P: 3.4821124
• 摩尔折射率: 106.3769 cm^3
• 极化性: 36.780083 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.46
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7