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

• ChemBase编号: 525291
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)C(=O)OCC)c1c(ccs1)C
• Canonical SMILES: CCOC(=O)c1cnn(c1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C16H17N3O3S/c1-4-21-16(20)12-7-17-19(8-12)9-13-11(3)22-15(18-13)14-10(2)5-6-23-14/h5-8H,4,9H2,1-3H3
• InChIKey: IRJFIODTSJOZCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-{[5-methyl-2-(3-methyl-2-thienyl)-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): 3.0241199
• LogD (pH = 7.4): 3.0241282
• Log P: 3.0241282
• 摩尔折射率: 108.7175 cm^3
• 极化性: 33.261776 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: 3.37
• LOG S: -4.5
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6