4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylbutan-1-one

• ChemBase编号: 646901
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: n1c(noc1CCCC(=O)c1ccccc1)C1COCC1
• Canonical SMILES: O=C(c1ccccc1)CCCc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H18N2O3/c19-14(12-5-2-1-3-6-12)7-4-8-15-17-16(18-21-15)13-9-10-20-11-13/h1-3,5-6,13H,4,7-11H2
• InChIKey: WHYOXASHALXWOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.216614
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3905234
• LogD (pH = 7.4): 2.3905234
• Log P: 2.3905234
• 摩尔折射率: 79.0463 cm^3
• 极化性: 29.719048 Å^3
• 极化表面积: 65.22 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: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.54
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 6