2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,3-oxazole

• ChemBase编号: 742355
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)Cn1ncc(c1)C
• InChI: InChI=1S/C16H16FN3O2/c1-10-7-18-20(8-10)9-15-11(2)22-16(19-15)13-5-4-12(21-3)6-14(13)17/h4-8H,9H2,1-3H3
• InChIKey: XCYBIBIKHSUSDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.871615
• LogD (pH = 7.4): 2.8717246
• Log P: 2.8717258
• 摩尔折射率: 101.7333 cm^3
• 极化性: 30.481392 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.69
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4