N-[(5-methylpyrazin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 654578
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(noc(c1)CCC)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C13H16N4O2/c1-3-4-11-5-12(17-19-11)13(18)16-8-10-7-14-9(2)6-15-10/h5-7H,3-4,8H2,1-2H3,(H,16,18)
• InChIKey: JMTGMXPJKAHQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.232358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4665654
• LogD (pH = 7.4): 0.46657476
• Log P: 0.4665806
• 摩尔折射率: 69.7459 cm^3
• 极化性: 26.058355 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.66
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5