N-[2-(1H-pyrazol-1-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 318047
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCCn1cccn1
• InChI: InChI=1S/C19H17N5O3/c25-19(21-9-11-24-10-3-8-22-24)15-12-27-17(23-15)13-26-16-6-1-4-14-5-2-7-20-18(14)16/h1-8,10,12H,9,11,13H2,(H,21,25)
• InChIKey: QFPNNRURUVLBSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.196682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4014504
• LogD (pH = 7.4): 1.4024884
• Log P: 1.4025078
• 摩尔折射率: 107.687 cm^3
• 极化性: 37.96843 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.5
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7