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

• ChemBase编号: 739710
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCc1nccc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O2/c1-3-17-22-13(2)18(25-17)19(24)21-12-10-16-20-11-9-15(23-16)14-7-5-4-6-8-14/h4-9,11H,3,10,12H2,1-2H3,(H,21,24)
• InChIKey: NKQRBEOZYLGVLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.939669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4204726
• LogD (pH = 7.4): 2.4205222
• Log P: 2.420523
• 摩尔折射率: 94.5303 cm^3
• 极化性: 36.9533 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.15
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6