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

• ChemBase编号: 706104
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(C(c1ccncn1)C)C)C
• InChI: InChI=1S/C14H18N4O2/c1-5-12-17-9(2)13(20-12)14(19)18(4)10(3)11-6-7-15-8-16-11/h6-8,10H,5H2,1-4H3
• InChIKey: KBRGPXYTDWTCNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53927755
• LogD (pH = 7.4): 0.5393001
• Log P: 0.5393004
• 摩尔折射率: 74.4244 cm^3
• 极化性: 27.888643 Å^3
• 极化表面积: 72.12 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: 0
• Log P: -0.21
• LOG S: -2.33
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4