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

• ChemBase编号: 608761
• 分子式: C17H14N6O3
• 平均质量: 350.33146
• 单一同位素质量: 350.11273834
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCc1nc[nH]n1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCc1n[nH]cn1
• InChI: InChI=1S/C17H14N6O3/c24-17(19-8-15-20-10-21-22-15)13-7-12(26-23-13)9-25-14-5-1-3-11-4-2-6-18-16(11)14/h1-7,10H,8-9H2,(H,19,24)(H,20,21,22)
• InChIKey: NJDYKFOKABUZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.775332
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2258793
• LogD (pH = 7.4): 1.2095112
• Log P: 1.2271097
• 摩尔折射率: 92.9625 cm^3
• 极化性: 35.274197 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: -0.63
• LOG S: -2.52
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6