5,5-dimethyl-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,3-oxazolidine-2,4-dione

• ChemBase编号: 681242
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC1ON=C(C1)c1ccccc1
• Canonical SMILES: O=C1OC(C(=O)N1CC1ON=C(C1)c1ccccc1)(C)C
• InChI: InChI=1S/C15H16N2O4/c1-15(2)13(18)17(14(19)20-15)9-11-8-12(16-21-11)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
• InChIKey: ZRZNEYRHLDGWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[(3-phenyl-4,5-dihydroisoxazol-5-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): 2.2357612
• LogD (pH = 7.4): 2.248894
• Log P: 2.249064
• 摩尔折射率: 73.8065 cm^3
• 极化性: 28.8757 Å^3
• 极化表面积: 68.2 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: 1.76
• LOG S: -2.81
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 3