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

• ChemBase编号: 790344
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1nc(on1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1onc(n1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C15H15N3O4/c1-9-4-6-10(7-5-9)12-16-11(17-22-12)8-18-13(19)15(2,3)21-14(18)20/h4-7H,8H2,1-3H3
• InChIKey: YRWPNIIAHQEWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-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): 2.9504395
• LogD (pH = 7.4): 2.9504395
• Log P: 2.9504395
• 摩尔折射率: 88.0824 cm^3
• 极化性: 29.833235 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.81
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3