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

• ChemBase编号: 709316
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c1(nc(c(o1)C)CN1CC(=O)NCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCNC(=O)C1
• InChI: InChI=1S/C16H18FN3O3/c1-10-14(8-20-6-5-18-15(21)9-20)19-16(23-10)12-4-3-11(22-2)7-13(12)17/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,21)
• InChIKey: AXWLXHZEIZMGHL-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}piperazin-2-one
• IUPAC传统名: 4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.963318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7538003
• LogD (pH = 7.4): 0.86887074
• Log P: 0.87055993
• 摩尔折射率: 92.5533 cm^3
• 极化性: 31.793383 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 0.23
• LOG S: -3.04
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4