N-[2-(pyridin-3-yloxy)ethyl]quinoline-6-carboxamide

• ChemBase编号: 341389
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: C(=O)(c1cc2c(nccc2)cc1)NCCOc1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)NCCOc1cccnc1
• InChI: InChI=1S/C17H15N3O2/c21-17(20-9-10-22-15-4-2-7-18-12-15)14-5-6-16-13(11-14)3-1-8-19-16/h1-8,11-12H,9-10H2,(H,20,21)
• InChIKey: XTLUKAGMCIHGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)ethyl]quinoline-6-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)ethyl]quinoline-6-carboxamide
• 别名: N-[2-(3-pyridinyloxy)ethyl]-6-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.066286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5488467
• LogD (pH = 7.4): 1.630458
• Log P: 1.6315941
• 摩尔折射率: 82.3497 cm^3
• 极化性: 32.835938 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.88
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5