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

• ChemBase编号: 407113
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: n1c(oc(c1CN1CC(=O)N(Cc2ccc(F)cc2)CC1)C)c1oc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C21H22FN3O3/c1-14-3-8-19(27-14)21-23-18(15(2)28-21)12-24-9-10-25(20(26)13-24)11-16-4-6-17(22)7-5-16/h3-8H,9-13H2,1-2H3
• InChIKey: USOSCHKHYKNFNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1095312
• LogD (pH = 7.4): 2.2343407
• Log P: 2.2361884
• 摩尔折射率: 113.14 cm^3
• 极化性: 39.32175 Å^3
• 极化表面积: 62.72 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: 0
• Log P: 3.77
• LOG S: -2.87
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5