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

• ChemBase编号: 732080
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(c(c1)OC)F)Cc1ccccc1
• InChI: InChI=1S/C21H23FN2O3/c1-15-19(14-24(10-11-25)13-16-6-4-3-5-7-16)23-21(27-15)17-8-9-18(22)20(12-17)26-2/h3-9,12,25H,10-11,13-14H2,1-2H3
• InChIKey: RFLBEKOAOZEGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[benzyl({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-(benzyl{[2-(4-fluoro-3-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): 1.4564946
• LogD (pH = 7.4): 2.9598155
• Log P: 3.181739
• 摩尔折射率: 112.6237 cm^3
• 极化性: 39.619545 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: 3.21
• LOG S: -3.16
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7