2-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 853556
• 分子式: C17H14N6O3
• 平均质量: 350.33146
• 单一同位素质量: 350.11273834
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1nc[nH]n1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCc1n[nH]cn1
• InChI: InChI=1S/C17H14N6O3/c24-17(19-7-14-20-10-21-23-14)12-8-26-15(22-12)9-25-13-5-1-3-11-4-2-6-18-16(11)13/h1-6,8,10H,7,9H2,(H,19,24)(H,20,21,23)
• InChIKey: XKNBOELCHLOLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.775356
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0535779
• LogD (pH = 7.4): 1.0372043
• Log P: 1.0548018
• 摩尔折射率: 91.6794 cm^3
• 极化性: 35.26999 Å^3
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.32
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6