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

• ChemBase编号: 579494
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCNc1ncccc1C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCNc1ncccc1C
• InChI: InChI=1S/C15H20N4O2/c1-10(2)13-9-12(19-21-13)15(20)18-8-7-17-14-11(3)5-4-6-16-14/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)(H,18,20)
• InChIKey: TWZUKRRMKWPFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.386682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79687184
• LogD (pH = 7.4): 1.8792455
• Log P: 2.04972
• 摩尔折射率: 82.729 cm^3
• 极化性: 29.911182 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.44
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6