3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 487083
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c(noc1c1cc2c(nc1)CCCC2)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C15H17N3O2/c1-2-4-13-10(3-1)7-12(8-16-13)15-17-14(18-20-15)11-5-6-19-9-11/h7-8,11H,1-6,9H2
• InChIKey: XLJHNWHMGPIPHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-5,6,7,8-tetrahydroquinoline
• 别名: 3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4120994
• LogD (pH = 7.4): 2.4519403
• Log P: 2.452474
• 摩尔折射率: 85.2973 cm^3
• 极化性: 28.563889 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: 2.34
• LOG S: -3.18
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2