2-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoline

• ChemBase编号: 530028
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: n1c(c2c3c(nc(c2)C)cccc3)onc1C1COCC1
• Canonical SMILES: Cc1nc2ccccc2c(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H15N3O2/c1-10-8-13(12-4-2-3-5-14(12)17-10)16-18-15(19-21-16)11-6-7-20-9-11/h2-5,8,11H,6-7,9H2,1H3
• InChIKey: KBZZMZUDUVWUFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7414987
• LogD (pH = 7.4): 2.7418706
• Log P: 2.7418754
• 摩尔折射率: 88.9086 cm^3
• 极化性: 31.354097 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.21
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2