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

• ChemBase编号: 499866
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(nc(c(o1)C)CN1CC(NCC1)c1ccccc1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCNC(C1)c1ccccc1)F
• InChI: InChI=1S/C22H24FN3O2/c1-15-20(25-22(28-15)18-12-17(27-2)8-9-19(18)23)13-26-11-10-24-21(14-26)16-6-4-3-5-7-16/h3-9,12,21,24H,10-11,13-14H2,1-2H3
• InChIKey: MEAFJDJMHMUNQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46707612
• LogD (pH = 7.4): 2.109955
• Log P: 3.39568
• 摩尔折射率: 116.757 cm^3
• 极化性: 41.642315 Å^3
• 极化表面积: 50.53 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: 3.39
• LOG S: -3.87
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 5