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

• ChemBase编号: 748877
• 分子式: C17H17NO4S2
• 平均质量: 363.45118
• 单一同位素质量: 363.05990003
• SMILES: c1(nc(c(o1)C)COc1ccc(S(=O)(=O)C)cc1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1COc1ccc(cc1)S(=O)(=O)C)c1sccc1C
• InChI: InChI=1S/C17H17NO4S2/c1-11-8-9-23-16(11)17-18-15(12(2)22-17)10-21-13-4-6-14(7-5-13)24(3,19)20/h4-9H,10H2,1-3H3
• InChIKey: JBEBRPBEMARNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonylphenoxymethyl)-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
• IUPAC传统名: 4-(4-methanesulfonylphenoxymethyl)-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
• 别名: 5-methyl-4-{[4-(methylsulfonyl)phenoxy]methyl}-2-(3-methyl-2-thienyl)-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): 2.9186199
• LogD (pH = 7.4): 2.9186206
• Log P: 2.9186206
• 摩尔折射率: 103.507 cm^3
• 极化性: 36.896908 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: 3.08
• LOG S: -4.48
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 5