5-(2,5-dimethylphenoxymethyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 865281
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cc(C)ccc1C)CCn1cccn1
• InChI: InChI=1S/C20H24N4O3/c1-4-23(10-11-24-9-5-8-21-24)20(25)18-13-17(27-22-18)14-26-19-12-15(2)6-7-16(19)3/h5-9,12-13H,4,10-11,14H2,1-3H3
• InChIKey: QKFZNHNKJIXMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.121536
• LogD (pH = 7.4): 3.121667
• Log P: 3.1216686
• 摩尔折射率: 114.7765 cm^3
• 极化性: 38.581413 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -5.0
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7