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

• ChemBase编号: 790059
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C17H20FN3O3/c1-11-15(9-21-7-6-20(2)16(22)10-21)19-17(24-11)13-5-4-12(23-3)8-14(13)18/h4-5,8H,6-7,9-10H2,1-3H3
• InChIKey: ZHSWYPKNFBZCQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9262097
• LogD (pH = 7.4): 1.0916604
• Log P: 1.094236
• 摩尔折射率: 97.45 cm^3
• 极化性: 33.624634 Å^3
• 极化表面积: 58.81 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: 1.28
• LOG S: -2.72
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4