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

• ChemBase编号: 615922
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: n1c(CN2C(=O)OCC2CO)c(oc1c1ccc(cc1)C)C
• Canonical SMILES: OCC1COC(=O)N1Cc1nc(oc1C)c1ccc(cc1)C
• InChI: InChI=1S/C16H18N2O4/c1-10-3-5-12(6-4-10)15-17-14(11(2)22-15)7-18-13(8-19)9-21-16(18)20/h3-6,13,19H,7-9H2,1-2H3
• InChIKey: WXMWJELQJHONBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.014634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7200794
• LogD (pH = 7.4): 1.7200843
• Log P: 1.7200844
• 摩尔折射率: 89.9687 cm^3
• 极化性: 31.134214 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 1.88
• LOG S: -3.01
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4