3-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-methylpyridine

• ChemBase编号: 674547
• 分子式: C18H17FN2O3
• 平均质量: 328.3375832
• 单一同位素质量: 328.12232063
• SMILES: c1(nc(c(o1)C)COc1c(nccc1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)COc1cccnc1C
• InChI: InChI=1S/C18H17FN2O3/c1-11-17(5-4-8-20-11)23-10-16-12(2)24-18(21-16)14-7-6-13(22-3)9-15(14)19/h4-9H,10H2,1-3H3
• InChIKey: OKBNVRUGHYNOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-methylpyridine
• IUPAC传统名: 3-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-methylpyridine
• 别名: 3-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-methylpyridine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3243191
• LogD (pH = 7.4): 2.6790621
• Log P: 2.686471
• 摩尔折射率: 96.6865 cm^3
• 极化性: 33.52381 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.7
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5