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

• ChemBase编号: 482595
• 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)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C23H24FN3O3/c1-14-11-17(7-8-20(14)29-3)23-26-19(15(2)30-23)13-27-10-9-25-22(28)21(27)16-5-4-6-18(24)12-16/h4-8,11-12,21H,9-10,13H2,1-3H3,(H,25,28)
• InChIKey: AZIOMLRIAIQKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 3-(3-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: 13.0312195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.275828
• LogD (pH = 7.4): 3.3198178
• Log P: 3.3204107
• 摩尔折射率: 121.9524 cm^3
• 极化性: 43.091167 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