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

• ChemBase编号: 544804
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: c1(nc(c(o1)C)COc1c(nccc1)N)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)COc1cccnc1N)C)F
• InChI: InChI=1S/C17H16FN3O3/c1-10-14(9-23-15-4-3-7-20-16(15)19)21-17(24-10)12-8-11(22-2)5-6-13(12)18/h3-8H,9H2,1-2H3,(H2,19,20)
• InChIKey: NWWFDGOKJJYBNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3825573
• LogD (pH = 7.4): 2.2678287
• Log P: 2.3206322
• 摩尔折射率: 97.1089 cm^3
• 极化性: 32.9235 Å^3
• 极化表面积: 83.4 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: 1
• Log P: 3.33
• LOG S: -4.45
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 5