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

• ChemBase编号: 367176
• 分子式: C21H20ClF2N3O
• 平均质量: 403.8528064
• 单一同位素质量: 403.1262964
• SMILES: n1c(oc(c1CN1CCN(c2cc(Cl)ccc2)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H20ClF2N3O/c1-14-20(25-21(28-14)15-9-17(23)12-18(24)10-15)13-26-5-7-27(8-6-26)19-4-2-3-16(22)11-19/h2-4,9-12H,5-8,13H2,1H3
• InChIKey: AGHFDGHTDKVULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(3-chlorophenyl)-4-{[2-(3,5-difluorophenyl)-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): 3.4538372
• LogD (pH = 7.4): 4.6889267
• Log P: 4.7900257
• 摩尔折射率: 116.8254 cm^3
• 极化性: 40.30554 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: 4.5
• LOG S: -5.6
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4