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

• ChemBase编号: 680802
• 分子式: C25H22FN3O2
• 平均质量: 415.4594832
• 单一同位素质量: 415.16960518
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)c1cc(F)ccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C25H22FN3O2/c1-16-22(28-25(31-16)21-11-5-7-17-6-2-3-10-20(17)21)15-29-13-12-27-24(30)23(29)18-8-4-9-19(26)14-18/h2-11,14,23H,12-13,15H2,1H3,(H,27,30)
• InChIKey: WNRNZUGRWNVTGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.22737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8972323
• LogD (pH = 7.4): 3.9533708
• Log P: 3.9541373
• 摩尔折射率: 126.8982 cm^3
• 极化性: 46.31161 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -3.88
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4