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

• ChemBase编号: 352153
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C16H16N2O4/c1-10-4-6-11(7-5-10)13-8-12(22-17-13)9-18-14(19)16(2,3)21-15(18)20/h4-8H,9H2,1-3H3
• InChIKey: DXPONXAPGCOSJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0596626
• LogD (pH = 7.4): 3.059663
• Log P: 3.059663
• 摩尔折射率: 78.9377 cm^3
• 极化性: 31.327135 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.15
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3