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

• ChemBase编号: 405789
• 分子式: C19H17FN2O4
• 平均质量: 356.3476832
• 单一同位素质量: 356.11723525
• SMILES: c1(nc(c(o1)C)COc1c(C(=O)N)cccc1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)COc1ccccc1C(=O)N)C)F
• InChI: InChI=1S/C19H17FN2O4/c1-11-16(10-25-17-6-4-3-5-13(17)18(21)23)22-19(26-11)14-9-12(24-2)7-8-15(14)20/h3-9H,10H2,1-2H3,(H2,21,23)
• InChIKey: NJHZMAYSYAFPHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.666963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6234124
• LogD (pH = 7.4): 2.6234136
• Log P: 2.6234136
• 摩尔折射率: 103.3303 cm^3
• 极化性: 35.520016 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.36
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6