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

• ChemBase编号: 725444
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c2cc(no2)C(=O)N(CCOc2ccc(cc2)CC)C)c(n(nc1)C)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)c1noc(c1)c1cnn(c1C)C)C
• InChI: InChI=1S/C20H24N4O3/c1-5-15-6-8-16(9-7-15)26-11-10-23(3)20(25)18-12-19(27-22-18)17-13-21-24(4)14(17)2/h6-9,12-13H,5,10-11H2,1-4H3
• InChIKey: XSRSVNKKKHPBTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8182337
• LogD (pH = 7.4): 2.8183203
• Log P: 2.8183215
• 摩尔折射率: 115.261 cm^3
• 极化性: 39.85324 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.2
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7