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

• ChemBase编号: 602786
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)C(=O)OCC)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C17H16ClN3O3/c1-3-23-17(22)12-8-19-21(9-12)10-15-11(2)24-16(20-15)13-6-4-5-7-14(13)18/h4-9H,3,10H2,1-2H3
• InChIKey: DFRFBIYVSZJYCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-{[2-(2-chlorophenyl)-5-methyl-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): 3.3375936
• LogD (pH = 7.4): 3.3376033
• Log P: 3.3376033
• 摩尔折射率: 111.5912 cm^3
• 极化性: 34.704754 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: 3.48
• LOG S: -4.69
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6