8-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 835060
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1c(c2c3NCCCc3ccc2)[nH]nc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)c1cccc2c1NCCC2
• InChI: InChI=1S/C15H18N4O/c1-3-10-4-2-7-16-13(10)12(5-1)15-17-14(18-19-15)11-6-8-20-9-11/h1,3,5,11,16H,2,4,6-9H2,(H,17,18,19)
• InChIKey: NMGXXMPZTSAYKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.556246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2315032
• LogD (pH = 7.4): 2.0180771
• Log P: 2.2396038
• 摩尔折射率: 90.7456 cm^3
• 极化性: 29.624578 Å^3
• 极化表面积: 62.83 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.46
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 2