N-[2-(pyrazin-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 489283
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCCc1nccnc1
• InChI: InChI=1S/C20H17N5O3/c26-20(24-8-6-15-12-21-9-10-22-15)17-11-16(28-25-17)13-27-18-5-1-3-14-4-2-7-23-19(14)18/h1-5,7,9-12H,6,8,13H2,(H,24,26)
• InChIKey: YTXDOFBOIXRGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrazin-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(pyrazin-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-pyrazinyl)ethyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0490922
• LogD (pH = 7.4): 1.0500102
• Log P: 1.0500284
• 摩尔折射率: 100.4537 cm^3
• 极化性: 39.36781 Å^3
• 极化表面积: 103.03 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: 1.24
• LOG S: -4.76
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7