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

• ChemBase编号: 578087
• 分子式: C19H15FN2O3
• 平均质量: 338.3324032
• 单一同位素质量: 338.10667057
• SMILES: c1(nc(c(o1)C)COc1cc(C#N)ccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)COc1cccc(c1)C#N)C
• InChI: InChI=1S/C19H15FN2O3/c1-12-18(11-24-15-5-3-4-13(8-15)10-21)22-19(25-12)16-7-6-14(23-2)9-17(16)20/h3-9H,11H2,1-2H3
• InChIKey: KHYUZPOAPWZUMB-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}benzonitrile
• IUPAC传统名: 3-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzonitrile
• 别名: 3-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.628868
• LogD (pH = 7.4): 3.6288693
• Log P: 3.6288693
• 摩尔折射率: 99.9735 cm^3
• 极化性: 34.4813 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.96
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5