3-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 836318
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c1(nc(c(o1)C)CN1C(=O)OCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(c(o1)C)CN1CCOC1=O
• InChI: InChI=1S/C15H16N2O4/c1-10-12(9-17-7-8-20-15(17)18)16-14(21-10)11-5-3-4-6-13(11)19-2/h3-6H,7-9H2,1-2H3
• InChIKey: UEKIRDLYURPFSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6793242
• LogD (pH = 7.4): 1.6793267
• Log P: 1.6793267
• 摩尔折射率: 85.4282 cm^3
• 极化性: 29.435234 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.81
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4