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

• ChemBase编号: 386367
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(Cc2cc(F)ccc2)CC1)c1cocc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C20H20FN3O3/c1-14-18(22-20(27-14)16-5-8-26-13-16)11-23-6-7-24(19(25)12-23)10-15-3-2-4-17(21)9-15/h2-5,8-9,13H,6-7,10-12H2,1H3
• InChIKey: WYUAWXMKSJGUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-{[2-(3-furyl)-5-methyl-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): 1.9821538
• LogD (pH = 7.4): 2.114646
• Log P: 2.1166258
• 摩尔折射率: 108.1128 cm^3
• 极化性: 37.557114 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: 3.07
• LOG S: -1.83
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5