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

• ChemBase编号: 595052
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCN(CC1)C
• InChI: InChI=1S/C17H22FN3O2/c1-12-16(11-21-8-6-20(2)7-9-21)19-17(23-12)14-5-4-13(22-3)10-15(14)18/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: WJEGEGIIDSADND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2649056
• LogD (pH = 7.4): 1.4617046
• Log P: 1.9944876
• 摩尔折射率: 97.7689 cm^3
• 极化性: 33.899727 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.69
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4