3-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 342818
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1nc(oc1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C17H18N2O5/c1-10-13(9-19-15(20)17(2,3)24-16(19)21)18-14(23-10)11-5-7-12(22-4)8-6-11/h5-8H,9H2,1-4H3
• InChIKey: IPUMTNJSDAJEGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3186378
• LogD (pH = 7.4): 2.3186429
• Log P: 2.318643
• 摩尔折射率: 94.7145 cm^3
• 极化性: 33.207134 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.09
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 4