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

• ChemBase编号: 654253
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: c1(nc(c(o1)C)COc1ccc(CC(=O)N)cc1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)COc1ccc(cc1)CC(=O)N)C)F
• InChI: InChI=1S/C20H19FN2O4/c1-12-18(11-26-14-5-3-13(4-6-14)9-19(22)24)23-20(27-12)16-10-15(25-2)7-8-17(16)21/h3-8,10H,9,11H2,1-2H3,(H2,22,24)
• InChIKey: NEHXMXDRNWMQPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.367056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6035779
• LogD (pH = 7.4): 2.6035788
• Log P: 2.6035788
• 摩尔折射率: 107.3817 cm^3
• 极化性: 37.559082 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.03
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7