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

• ChemBase编号: 382094
• 分子式: C12H15N3O5
• 平均质量: 281.2646
• 单一同位素质量: 281.1011706
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=C1OC(C(=O)N1Cc1noc(n1)C1CCCO1)(C)C
• InChI: InChI=1S/C12H15N3O5/c1-12(2)10(16)15(11(17)19-12)6-8-13-9(20-14-8)7-4-3-5-18-7/h7H,3-6H2,1-2H3
• InChIKey: HZNRMWWDLNAZDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92750823
• LogD (pH = 7.4): 0.92750823
• Log P: 0.92750823
• 摩尔折射率: 66.12 cm^3
• 极化性: 25.303314 Å^3
• 极化表面积: 94.76 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: 7
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.43
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 3