2-ethyl-N,4-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 415818
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1cccc(c1)n1cccn1)C)C
• InChI: InChI=1S/C18H20N4O2/c1-4-16-20-13(2)17(24-16)18(23)21(3)12-14-7-5-8-15(11-14)22-10-6-9-19-22/h5-11H,4,12H2,1-3H3
• InChIKey: MKZDWRGYSPHECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,4-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N,4-dimethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N,4-dimethyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 极化性: 34.87098 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8983353
• LogD (pH = 7.4): 1.8983924
• Log P: 1.8983932
• 摩尔折射率: 92.1501 cm^3

Provided by Chembridge

• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.15