1-(3-chlorophenyl)-4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 314209
• 分子式: C21H21ClFN3O
• 平均质量: 385.8623432
• 单一同位素质量: 385.13571821
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H21ClFN3O/c1-15-20(24-21(27-15)16-5-7-18(23)8-6-16)14-25-9-11-26(12-10-25)19-4-2-3-17(22)13-19/h2-8,13H,9-12,14H2,1H3
• InChIKey: KQDFUJVGFLQQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(3-chlorophenyl)-4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.253515
• LogD (pH = 7.4): 4.5329156
• Log P: 4.6473236
• 摩尔折射率: 116.609 cm^3
• 极化性: 40.602215 Å^3
• 极化表面积: 32.51 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: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.23
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4