1-(4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)propan-1-one

• ChemBase编号: 779994
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: n1c(noc1COc1ccc(C(=O)CC)cc1)C1COCC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H18N2O4/c1-2-14(19)11-3-5-13(6-4-11)21-10-15-17-16(18-22-15)12-7-8-20-9-12/h3-6,12H,2,7-10H2,1H3
• InChIKey: RUDZAPDQNYJPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)propan-1-one
• IUPAC传统名: 1-(4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)propan-1-one
• 别名: 1-(4-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)propan-1-one

理论计算性质

JChem

• Acid pKa: 16.853666
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1521132
• LogD (pH = 7.4): 2.1521132
• Log P: 2.1521132
• 摩尔折射率: 80.7267 cm^3
• 极化性: 30.423588 Å^3
• 极化表面积: 74.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.52
• 极化表面积: 74.45 Å^2
• 可自由旋转的化学键: 6