3-(2-methylpropyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 575199
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCNc1cccnc1)C
• InChI: InChI=1S/C15H20N4O2/c1-11(2)8-13-9-14(21-19-13)15(20)18-7-6-17-12-4-3-5-16-10-12/h3-5,9-11,17H,6-8H2,1-2H3,(H,18,20)
• InChIKey: HXYSYXXJXKHQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-[2-(pyridin-3-ylamino)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[2-(pyridin-3-ylamino)ethyl]isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.448075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67596966
• LogD (pH = 7.4): 0.94701314
• Log P: 0.95242906
• 摩尔折射率: 81.8465 cm^3
• 极化性: 29.983757 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.44
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7