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

• ChemBase编号: 395054
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)c1noc(c1)COc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C19H22N4O4/c1-12(17-10-20-23(3)13(17)2)21-19(24)18-9-16(27-22-18)11-26-15-7-5-6-14(8-15)25-4/h5-10,12H,11H2,1-4H3,(H,21,24)
• InChIKey: MFOBYFILMBKGMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.204205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8953305
• LogD (pH = 7.4): 1.8955503
• Log P: 1.8955592
• 摩尔折射率: 111.6041 cm^3
• 极化性: 37.443066 Å^3
• 极化表面积: 91.41 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: 7
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.11
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6