2-ethyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 320387
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1cnc(cn1)C)C
• InChI: InChI=1S/C13H16N4O2/c1-4-11-17-9(3)12(19-11)13(18)16-7-10-6-14-8(2)5-15-10/h5-6H,4,7H2,1-3H3,(H,16,18)
• InChIKey: JERWOKYMGXKJJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.757184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6336201
• LogD (pH = 7.4): -0.6336046
• Log P: -0.6336042
• 摩尔折射率: 68.6472 cm^3
• 极化性: 25.981882 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.97
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4