N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 436831
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(noc(c1)CCC)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C15H20N4O2/c1-3-4-12-9-14(19-21-12)15(20)18-8-7-17-13-5-6-16-10-11(13)2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,17)(H,18,20)
• InChIKey: CTBROCWPVJMCPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.399638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55027497
• LogD (pH = 7.4): 0.602649
• Log P: 1.5348582
• 摩尔折射率: 82.5449 cm^3
• 极化性: 29.907444 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: 1.57
• LOG S: -2.64
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7