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

• ChemBase编号: 507258
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)C(=O)OCC)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C18H19N3O3/c1-4-23-18(22)14-9-19-21(10-14)11-16-13(3)24-17(20-16)15-8-6-5-7-12(15)2/h5-10H,4,11H2,1-3H3
• InChIKey: HTRLPGIIZFLTKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2469685
• LogD (pH = 7.4): 3.24698
• Log P: 3.2469802
• 摩尔折射率: 111.8276 cm^3
• 极化性: 34.550194 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.79
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6