2-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenol

• ChemBase编号: 844412
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: c1(nc(c(o1)C)CN1CCN(c2c(O)cccc2)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1nc(c(o1)C)CN1CCN(CC1)c1ccccc1O)F
• InChI: InChI=1S/C21H21F2N3O2/c1-14-18(24-21(28-14)16-12-15(22)6-7-17(16)23)13-25-8-10-26(11-9-25)19-4-2-3-5-20(19)27/h2-7,12,27H,8-11,13H2,1H3
• InChIKey: YWSHGRAFAMVPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenol
• IUPAC传统名: 2-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenol
• 别名: 2-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)phenol

理论计算性质

JChem

• 摩尔折射率: 114.0015 cm^3
• 极化性: 39.042274 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.198439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7403674
• LogD (pH = 7.4): 3.816269
• Log P: 3.8824158

Provided by Chembridge

• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.04