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

• ChemBase编号: 550365
• 分子式: C21H21Cl2N3O
• 平均质量: 402.31694
• 单一同位素质量: 401.10616767
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H21Cl2N3O/c1-15-20(24-21(27-15)16-5-7-17(22)8-6-16)14-25-9-11-26(12-10-25)19-4-2-3-18(23)13-19/h2-8,13H,9-12,14H2,1H3
• InChIKey: OIOLIAALUCFTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(3-chlorophenyl)-4-{[2-(4-chlorophenyl)-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): 3.704323
• LogD (pH = 7.4): 4.991673
• Log P: 5.1086664
• 摩尔折射率: 121.1974 cm^3
• 极化性: 42.814274 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.62
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4