1-(4-hydroxy-1,2-oxazolidin-2-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 765107
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: n1c(noc1CCC(=O)N1OCC(C1)O)c1ccccc1
• Canonical SMILES: OC1CON(C1)C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C14H15N3O4/c18-11-8-17(20-9-11)13(19)7-6-12-15-14(16-21-12)10-4-2-1-3-5-10/h1-5,11,18H,6-9H2
• InChIKey: HWIZHLBBBGWYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2-oxazolidin-2-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-(4-hydroxy-1,2-oxazolidin-2-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-4-isoxazolidinol

理论计算性质

JChem

• Acid pKa: 13.926508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2127664
• LogD (pH = 7.4): 1.2127663
• Log P: 1.2127664
• 摩尔折射率: 84.3785 cm^3
• 极化性: 28.617638 Å^3
• 极化表面积: 88.69 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: 1
• Log P: 0.27
• LOG S: -2.85
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4