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

• ChemBase编号: 831951
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: n1c(onc1C1COCC1)c1c2c(ncc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H15N3O2/c1-10-2-3-14-13(8-10)12(4-6-17-14)16-18-15(19-21-16)11-5-7-20-9-11/h2-4,6,8,11H,5,7,9H2,1H3
• InChIKey: AMCZBMVVGHUXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoline
• IUPAC传统名: 6-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoline
• 别名: 6-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): 3.040845
• LogD (pH = 7.4): 3.0409532
• Log P: 3.0409546
• 摩尔折射率: 89.3583 cm^3
• 极化性: 31.353687 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