4-(4-methanesulfonylphenoxymethyl)-5-methyl-2-(2-methylphenyl)-1,3-oxazole

• ChemBase编号: 821685
• 分子式: C19H19NO4S
• 平均质量: 357.42346
• 单一同位素质量: 357.10347909
• SMILES: c1(nc(c(o1)C)COc1ccc(S(=O)(=O)C)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1COc1ccc(cc1)S(=O)(=O)C)c1ccccc1C
• InChI: InChI=1S/C19H19NO4S/c1-13-6-4-5-7-17(13)19-20-18(14(2)24-19)12-23-15-8-10-16(11-9-15)25(3,21)22/h4-11H,12H2,1-3H3
• InChIKey: FZFWJWOYCWXNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonylphenoxymethyl)-5-methyl-2-(2-methylphenyl)-1,3-oxazole
• IUPAC传统名: 4-(4-methanesulfonylphenoxymethyl)-5-methyl-2-(2-methylphenyl)-1,3-oxazole
• 别名: 5-methyl-2-(2-methylphenyl)-4-{[4-(methylsulfonyl)phenoxy]methyl}-1,3-oxazole

理论计算性质

JChem

• Acid pKa: 19.724909
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1414697
• LogD (pH = 7.4): 3.1414723
• Log P: 3.1414723
• 摩尔折射率: 106.6171 cm^3
• 极化性: 38.19676 Å^3
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.77
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 5