3-(4-fluorophenyl)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 778472
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCNC(=O)C1c1ccc(cc1)F)C
• InChI: InChI=1S/C23H24FN3O3/c1-14-12-17(6-9-20(14)29-3)23-26-19(15(2)30-23)13-27-11-10-25-22(28)21(27)16-4-7-18(24)8-5-16/h4-9,12,21H,10-11,13H2,1-3H3,(H,25,28)
• InChIKey: LTYFXVIXAFBXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.031178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2740662
• LogD (pH = 7.4): 3.3197932
• Log P: 3.3204107
• 摩尔折射率: 121.9524 cm^3
• 极化性: 43.091187 Å^3
• 极化表面积: 67.6 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: 3.86
• LOG S: -3.46
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4