ethyl 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 787464
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)C(=O)OCC)c1c(OCC)cccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1)Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C19H21N3O4/c1-4-24-17-9-7-6-8-15(17)18-21-16(13(3)26-18)12-22-11-14(10-20-22)19(23)25-5-2/h6-11H,4-5,12H2,1-3H3
• InChIKey: FIRXLFVVAFOKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9326859
• LogD (pH = 7.4): 2.9326954
• Log P: 2.9326954
• 摩尔折射率: 117.9982 cm^3
• 极化性: 37.161755 Å^3
• 极化表面积: 79.38 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: 3.57
• LOG S: -4.84
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8