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

• ChemBase编号: 537596
• 分子式: C18H18FN3O4
• 平均质量: 359.3516232
• 单一同位素质量: 359.12813429
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)C(=O)OCC)c1c(ccc(c1)OC)F
• Canonical SMILES: CCOC(=O)c1cnn(c1)Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C18H18FN3O4/c1-4-25-18(23)12-8-20-22(9-12)10-16-11(2)26-17(21-16)14-7-13(24-3)5-6-15(14)19/h5-9H,4,10H2,1-3H3
• InChIKey: IQVPEAFAGJTGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-{[2-(2-fluoro-5-methoxyphenyl)-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): 2.7185805
• LogD (pH = 7.4): 2.7185893
• Log P: 2.7185895
• 摩尔折射率: 113.466 cm^3
• 极化性: 35.05196 Å^3
• 极化表面积: 79.38 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: 6
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.54
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7